ChemSpider 2D Image | 3-(3-Fluorophenyl)-6-methyl-2-[(1S)-1-(9H-purin-6-ylamino)ethyl]-4H-pyrido[1,2-a]pyrimidin-4-one | C22H18FN7O

3-(3-Fluorophenyl)-6-methyl-2-[(1S)-1-(9H-purin-6-ylamino)ethyl]-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC22H18FN7O
  • Average mass415.423 Da
  • Monoisotopic mass415.155701 Da
  • ChemSpider ID58888123
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-(3-Fluorophenyl)-6-methyl-2-[(1S)-1-(9H-purin-6-ylamino)ethyl]-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-(3-Fluorophényl)-6-méthyl-2-[(1S)-1-(9H-purin-6-ylamino)éthyl]-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
3-(3-Fluorphenyl)-6-methyl-2-[(1S)-1-(9H-purin-6-ylamino)ethyl]-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-(3-fluorophenyl)-6-methyl-2-[(1S)-1-(9H-purin-6-ylamino)ethyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 729.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 395.0±35.7 °C
Index of Refraction: 1.743
Molar Refractivity: 113.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.53
ACD/KOC (pH 5.5): 1344.52
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 170.35
ACD/KOC (pH 7.4): 1375.39
Polar Surface Area: 99 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 281.4±7.0 cm3

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