N-Cyclopropyl-N³-{[(4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]carbamoyl}-β-alaninamide

Molecular FormulaC₁₉H₂₁N₇O₃
Average mass395.415 Da
Monoisotopic mass395.170593 Da
ChemSpider ID21365975

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N-Cyclopropyl-N³-{[(4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]carbamoyl}-β-alaninamid [German] [ACD/IUPAC Name]

N-Cyclopropyl-N³-{[(4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]carbamoyl}-β-alaninamide [ACD/IUPAC Name]

N-Cyclopropyl-N³-{[(4-oxo-1-phényl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)méthyl]carbamoyl}-β-alaninamide [French] [ACD/IUPAC Name]

Propanamide, N-cyclopropyl-3-[[[[(4-hydroxy-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]amino]carbonyl]amino]- [ACD/Index Name]

951936-88-2 [RN]

N-cyclopropyl-3-(3-((4-hydroxy-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl)ureido)propanamide

N-Cyclopropyl-3-[3-(4-hydroxy-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylmethyl)-ureido]-propionamide

N-cyclopropyl-N³-{[(4-hydroxy-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]carbamoyl}-β-alaninamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.5±0.1 g/cm³
Boiling Point:	674.4±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	102.6±3.0 kJ/mol
Flash Point:	361.6±31.5 °C
Index of Refraction:	1.758
Molar Refractivity:	104.8±0.5 cm³
#H bond acceptors:	10
#H bond donors:	4
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	-0.62
ACD/LogD (pH 5.5):	-2.18
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-2.84
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	134 Å²
Polarizability:	41.5±0.5 10^-24cm³
Surface Tension:	70.2±7.0 dyne/cm
Molar Volume:	255.1±7.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-017  (Modified Grain method)
    Subcooled liquid VP: 3.46E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  140.7
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9978.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Phenols
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -28.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0133
   Biowin2 (Non-Linear Model)     :   0.9423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1290
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1614
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.61E-012 Pa (3.46E-014 mm Hg)
  Log Koa (Koawin est  ): 28.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E+005 
       Octanol/air (Koa) model:  1.05E+016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.9502 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2429
      Log Koc:  3.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.74E+027  hours   (7.251E+025 days)
    Half-Life from Model Lake : 1.898E+028  hours   (7.91E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.26e-016       1.11         1000       
   Water     45.7            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

Click to predict properties on the Chemicalize site

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N-Cyclopropyl-N³-{[(4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]carbamoyl}-β-alaninamide

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N-Cyclopropyl-N3-{[(4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]carbamoyl}-β-alaninamide

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N-Cyclopropyl-N³-{[(4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]carbamoyl}-β-alaninamide