ChemSpider 2D Image | 2-({8-[(3R)-3-Amino-1-piperidinyl]-7-(2-butyn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}methyl)-4-quinazolinecarboxylic acid | C25H26N8O4

2-({8-[(3R)-3-Amino-1-piperidinyl]-7-(2-butyn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}methyl)-4-quinazolinecarboxylic acid

  • Molecular FormulaC25H26N8O4
  • Average mass502.525 Da
  • Monoisotopic mass502.207703 Da
  • ChemSpider ID81367594

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-({8-[(3R)-3-Amino-1-piperidinyl]-7-(2-butin-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}methyl)-4-chinazolincarbonsäure [German] [ACD/IUPAC Name]
2-({8-[(3R)-3-Amino-1-piperidinyl]-7-(2-butyn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}methyl)-4-quinazolinecarboxylic acid [ACD/IUPAC Name]
4-Quinazolinecarboxylic acid, 2-[[8-[(3R)-3-amino-1-piperidinyl]-7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-1H-purin-1-yl]methyl]- [ACD/Index Name]
Acide 2-({8-[(3R)-3-amino-1-pipéridinyl]-7-(2-butyn-1-yl)-3-méthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-1-yl}méthyl)-4-quinazolinecarboxylique [French] [ACD/IUPAC Name]
1807608-08-7 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 731.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 395.9±35.7 °C
Index of Refraction: 1.744
Molar Refractivity: 135.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.21
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 67.7±7.0 dyne/cm
Molar Volume: 333.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement