ChemSpider 2D Image | 2-[({4-Amino-5-[(3,5-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine | C23H27N7OS2

2-[({4-Amino-5-[(3,5-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC23H27N7OS2
  • Average mass481.637 Da
  • Monoisotopic mass481.171844 Da
  • ChemSpider ID22338505

More details:

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

2-[({4-Amino-5-[(3,5-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
2-[({4-Amino-5-[(3,5-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
2-[({4-Amino-5-[(3,5-diméthylphénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)méthyl]-6,7,8,9-tétrahydro-5H-cyclohepta[4,5]thiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
5H-Cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine, 2-[[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]thio]methyl]-6,7,8,9-tetrahydro- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 715.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 386.7±35.7 °C
Index of Refraction: 1.776
Molar Refractivity: 132.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1302.82
ACD/KOC (pH 5.5): 5003.18
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2311.29
ACD/KOC (pH 7.4): 8875.98
Polar Surface Area: 171 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 64.8±7.0 dyne/cm
Molar Volume: 316.9±7.0 cm3

Click to predict properties on the Chemicalize site


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