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

• ChemBase编号: 692142
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1ncc(c(c1)O)OC
• InChI: InChI=1S/C20H22N4O3/c1-26-15-5-3-13(4-6-15)20-22-16-7-8-24(12-17(16)23-20)11-14-9-18(25)19(27-2)10-21-14/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: MVAFODQIUMXVLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.410891
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0224937
• LogD (pH = 7.4): 1.5802191
• Log P: 1.6029676
• 摩尔折射率: 112.2732 cm^3
• 极化性: 39.81798 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -0.82
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 5