(2S)-2-amino-2-cyclohexyl-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 439604
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)[C@H](C1CCCCC1)N)C2
• Canonical SMILES: O=C([C@H](C1CCCCC1)N)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c21-18(14-7-3-1-4-8-14)20(25)24-12-11-16-17(13-24)23-19(22-16)15-9-5-2-6-10-15/h2,5-6,9-10,14,18H,1,3-4,7-8,11-13,21H2,(H,22,23)/t18-/m0/s1
• InChIKey: BSULVAPLOSMJGW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-2-cyclohexyl-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: (2S)-2-amino-2-cyclohexyl-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: (1S)-1-cyclohexyl-2-oxo-2-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.740293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.683731
• LogD (pH = 7.4): 1.1391718
• Log P: 2.2626069
• 摩尔折射率: 108.5536 cm^3
• 极化性: 38.94709 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.23
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3