ChemSpider 2D Image | 2-[(1S)-1-[(2-Amino-9H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)-4(3H)-quinazolinone | C23H22N8O

2-[(1S)-1-[(2-Amino-9H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)-4(3H)-quinazolinone

  • Molecular FormulaC23H22N8O
  • Average mass426.474 Da
  • Monoisotopic mass426.191650 Da
  • ChemSpider ID32739388
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1431697-74-3 [RN]
2-[(1S)-1-[(2-Amino-9H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)-4(3H)-quinazolinone
2-{(1S)-1-[(2-Amino-3H-purin-6-yl)amino]ethyl}-5-methyl-3-(2-methylphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-{(1S)-1-[(2-Amino-3H-purin-6-yl)amino]ethyl}-5-methyl-3-(2-methylphenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-{(1S)-1-[(2-Amino-3H-purin-6-yl)amino]éthyl}-5-méthyl-3-(2-méthylphényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-[(1S)-1-[(2-amino-9H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)- [ACD/Index Name]
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
2-[(1S)-1-[(2-AMINO-9H-PURIN-6-YL)AMINO]ETHYL]-5-METHYL-3-(2-METHYLPHENYL)QUINAZOLIN-4-ONE
CAL 130
CAL130
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 815.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 447.1±37.1 °C
Index of Refraction: 1.767
Molar Refractivity: 120.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 129.14
ACD/KOC (pH 5.5): 1056.09
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.29
ACD/KOC (pH 7.4): 1327.20
Polar Surface Area: 125 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 290.4±7.0 cm3

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