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

• ChemBase编号: 381882
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(c2c([nH]cn2)CC1)c1occc1)Cc1c(nc2c(c1)ccc(c2)C)O
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCc2c(C1c1ccco1)nc[nH]2)O
• InChI: InChI=1S/C21H20N4O2/c1-13-4-5-14-10-15(21(26)24-17(14)9-13)11-25-7-6-16-19(23-12-22-16)20(25)18-3-2-8-27-18/h2-5,8-10,12,20H,6-7,11H2,1H3,(H,22,23)(H,24,26)
• InChIKey: ZTOXIGMLAPGFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.940831
• LogD (pH = 7.4): 3.1658535
• Log P: 3.29195
• 摩尔折射率: 102.9491 cm^3
• 极化性: 40.255013 Å^3
• 极化表面积: 78.18 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.33
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 3