2-{[4-(3-hydroxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol

• ChemBase编号: 646453
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12C(N(Cc3nc4c(O)cccc4cc3)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C22H20N4O2/c27-17-5-1-4-15(11-17)22-21-18(23-13-24-21)9-10-26(22)12-16-8-7-14-3-2-6-19(28)20(14)25-16/h1-8,11,13,22,27-28H,9-10,12H2,(H,23,24)
• InChIKey: QHRLXYIEZZJVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-hydroxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol
• IUPAC传统名: 2-{[4-(3-hydroxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol
• 别名: 2-{[4-(3-hydroxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.048483
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1069832
• LogD (pH = 7.4): 2.8464355
• Log P: 2.901731
• 摩尔折射率: 106.6622 cm^3
• 极化性: 42.248104 Å^3
• 极化表面积: 85.27 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: 3
• Log P: 1.35
• LOG S: -2.49
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 3