ChemSpider 2D Image | 2-{[3-(4-Acetyl-1,4-diazepan-1-yl)phenyl]amino}-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-pyrimidinecarbonitrile | C23H26N8OS

2-{[3-(4-Acetyl-1,4-diazepan-1-yl)phenyl]amino}-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-pyrimidinecarbonitrile

  • Molecular FormulaC23H26N8OS
  • Average mass462.570 Da
  • Monoisotopic mass462.195038 Da
  • ChemSpider ID29405876

More details:

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

2-[[3-(4-Ethanoyl-1,4-Diazepan-1-Yl)phenyl]amino]-4-[4-Methyl-2-(Methylamino)-1,3-Thiazol-5-Yl]pyrimidine-5-Carbonitrile
2-{[3-(4-Acetyl-1,4-diazepan-1-yl)phenyl]amino}-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
2-{[3-(4-Acetyl-1,4-diazepan-1-yl)phenyl]amino}-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
2-{[3-(4-Acétyl-1,4-diazépan-1-yl)phényl]amino}-4-[4-méthyl-2-(méthylamino)-1,3-thiazol-5-yl]-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 2-[[3-(4-acetylhexahydro-1H-1,4-diazepin-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-5-thiazolyl]- [ACD/Index Name]
T6Q

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

Density: 1.4±0.1 g/cm3
Boiling Point: 754.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 409.8±35.7 °C
Index of Refraction: 1.674
Molar Refractivity: 127.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 21.52
ACD/KOC (pH 5.5): 293.39
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 26.98
ACD/KOC (pH 7.4): 367.74
Polar Surface Area: 138 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 79.0±5.0 dyne/cm
Molar Volume: 338.4±5.0 cm3

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