2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-6-methylpyridine

• ChemBase编号: 772990
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1nc(ccc1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C20H20N4O2/c1-13-4-3-5-17(21-13)20(25)24-11-10-16-18(12-24)23-19(22-16)14-6-8-15(26-2)9-7-14/h3-9H,10-12H2,1-2H3,(H,22,23)
• InChIKey: KGXBIWJWSWRLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-6-methylpyridine
• IUPAC传统名: 2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-6-methylpyridine
• 别名: 2-(4-methoxyphenyl)-5-[(6-methylpyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5950866
• LogD (pH = 7.4): 1.8519316
• Log P: 1.8565484
• 摩尔折射率: 108.8999 cm^3
• 极化性: 38.01103 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.22
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3