ChemSpider 2D Image | 4-(3,6-Dihydro-1(2H)-pyridinyl)-7-(1H-purin-6-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine | C18H20N8

4-(3,6-Dihydro-1(2H)-pyridinyl)-7-(1H-purin-6-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

  • Molecular FormulaC18H20N8
  • Average mass348.405 Da
  • Monoisotopic mass348.181091 Da
  • ChemSpider ID29681591

More details:






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

4-(3,6-Dihydro-1(2H)-pyridinyl)-7-(1H-purin-6-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin [German] [ACD/IUPAC Name]
4-(3,6-Dihydro-1(2H)-pyridinyl)-7-(1H-purin-6-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine [ACD/IUPAC Name]
4-(3,6-Dihydro-1(2H)-pyridinyl)-7-(1H-purin-6-yl)-6,7,8,9-tétrahydro-5H-pyrimido[4,5-d]azépine [French] [ACD/IUPAC Name]
5H-Pyrimido[4,5-d]azepine, 4-(3,6-dihydro-1(2H)-pyridinyl)-6,7,8,9-tetrahydro-7-(9H-purin-6-yl)- [ACD/Index Name]
4-(3,6-dihydropyridin-1(2H)-yl)-7-(9H-purin-6-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 711.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 383.8±32.9 °C
Index of Refraction: 1.703
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 2.18
ACD/KOC (pH 5.5): 29.05
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.28
ACD/KOC (pH 7.4): 350.53
Polar Surface Area: 87 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 80.9±3.0 dyne/cm
Molar Volume: 253.4±3.0 cm3

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