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

• ChemBase编号: 584278
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(C2c3nc[nH]c3CCN2)c(nc2c(c1)ccc(c2)OC)O
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)C1NCCc2c1nc[nH]2)O
• InChI: InChI=1S/C16H16N4O2/c1-22-10-3-2-9-6-11(16(21)20-13(9)7-10)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: ZUNCJYUYMOFLAU-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-methoxyquinolin-2-ol
• IUPAC传统名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-7-methoxyquinolin-2-ol
• 别名: 7-methoxy-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)quinolin-2-ol

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.5623395
• LogD (pH = 7.4): 0.9502938
• Log P: 1.4530897
• 摩尔折射率: 82.0729 cm^3
• 极化性: 32.70586 Å^3
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.589584
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: 1.19
• LOG S: -1.37
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5