2-methoxy-3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 446251
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1c(nccc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccnc1OC
• InChI: InChI=1S/C20H20N4O3/c1-26-14-7-5-13(6-8-14)18-22-16-9-11-24(12-17(16)23-18)20(25)15-4-3-10-21-19(15)27-2/h3-8,10H,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: NNZBKQFUPDQXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 2-methoxy-3-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridine
• 别名: 2-(4-methoxyphenyl)-5-[(2-methoxypyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.80445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5146664
• LogD (pH = 7.4): 1.7714975
• Log P: 1.7761142
• 摩尔折射率: 111.4571 cm^3
• 极化性: 38.770332 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4