(2S)-2-amino-2-cyclohexyl-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 495571
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@H](C1CCCCC1)N)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@H](C1CCCCC1)N
• InChI: InChI=1S/C21H28N4O2/c1-27-16-9-5-8-15(12-16)20-23-17-10-11-25(13-18(17)24-20)21(26)19(22)14-6-3-2-4-7-14/h5,8-9,12,14,19H,2-4,6-7,10-11,13,22H2,1H3,(H,23,24)/t19-/m0/s1
• InChIKey: JXNACROSVWCAJV-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-2-cyclohexyl-1-[2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: (1S)-1-cyclohexyl-2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 11.679444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82204247
• LogD (pH = 7.4): 0.98192126
• Log P: 2.1049356
• 摩尔折射率: 115.0168 cm^3
• 极化性: 41.45586 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.58
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 4