3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-7-methylquinolin-2-ol

• ChemBase编号: 573222
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(C2c3nc[nH]c3CCN2)c(nc2c(c1)ccc(c2)C)O
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)C1NCCc2c1nc[nH]2)O
• InChI: InChI=1S/C16H16N4O/c1-9-2-3-10-7-11(16(21)20-13(10)6-9)14-15-12(4-5-17-14)18-8-19-15/h2-3,6-8,14,17H,4-5H2,1H3,(H,18,19)(H,20,21)
• InChIKey: JRMJSKUSBUICPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-7-methylquinolin-2-ol
• IUPAC传统名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-7-methylquinolin-2-ol
• 别名: 7-methyl-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)quinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.608961
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10874529
• LogD (pH = 7.4): 1.621385
• Log P: 2.1241822
• 摩尔折射率: 80.6509 cm^3
• 极化性: 31.966297 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.38
• LOG S: -1.41
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 1