ChemSpider 2D Image | (2E)-3-{5-[(2,4-Diamino-6-propyl-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methyl-1-propen-1-yl)-2(1H)-phthalazinyl]-2-propen-1-one | C31H36N6O3

(2E)-3-{5-[(2,4-Diamino-6-propyl-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methyl-1-propen-1-yl)-2(1H)-phthalazinyl]-2-propen-1-one

  • Molecular FormulaC31H36N6O3
  • Average mass540.656 Da
  • Monoisotopic mass540.284912 Da
  • ChemSpider ID35033464

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-3-{5-[(2,4-Diamino-6-propyl-5-pyrimidinyl)méthyl]-2,3-diméthoxyphényl}-1-[(1S)-1-(2-méthyl-1-propén-1-yl)-2(1H)-phtalazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-6-propyl-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methyl-1-propen-1-yl)-2(1H)-phthalazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-{5-[(2,4-Diamino-6-propyl-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methyl-1-propen-1-yl)-2(1H)-phthalazinyl]-2-propen-1-one [ACD/IUPAC Name]
(2e)-3-{5-[(2,4-Diamino-6-Propylpyrimidin-5-Yl)methyl]-2,3-Dimethoxyphenyl}-1-[(1s)-1-(2-Methylprop-1-En-1-Yl)phthalazin-2(1h)-Yl]prop-2-En-1-One
2-Propen-1-one, 3-[5-[(2,4-diamino-6-propyl-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-(2-methyl-1-propen-1-yl)-2(1H)-phthalazinyl]-, (2E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 737.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 399.9±35.7 °C
Index of Refraction: 1.620
Molar Refractivity: 154.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 5.64
ACD/KOC (pH 5.5): 31.40
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 200.89
ACD/KOC (pH 7.4): 1119.48
Polar Surface Area: 129 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 441.1±7.0 cm3

Click to predict properties on the Chemicalize site


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