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

• ChemBase编号: 352157
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)[C@@H](C1CCCCC1)O)C2
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H24N4O2/c24-17(13-5-2-1-3-6-13)19(25)23-10-8-15-16(12-23)22-18(21-15)14-7-4-9-20-11-14/h4,7,9,11,13,17,24H,1-3,5-6,8,10,12H2,(H,21,22)/t17-/m1/s1
• InChIKey: RSWQWIIISMLITM-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: (1R)-1-cyclohexyl-2-oxo-2-(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanol

理论计算性质

JChem

• Acid pKa: 11.435675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98280305
• LogD (pH = 7.4): 1.1491889
• Log P: 1.1518162
• 摩尔折射率: 104.7392 cm^3
• 极化性: 37.136375 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.28
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3