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

• ChemBase编号: 338406
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1nc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C20H22N4O/c1-14-4-3-5-16(21-14)12-24-11-10-18-19(13-24)23-20(22-18)15-6-8-17(25-2)9-7-15/h3-9H,10-13H2,1-2H3,(H,22,23)
• InChIKey: MJIGTGUCEDVREI-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]pyridin-5-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-6-methylpyridine
• 别名: 2-(4-methoxyphenyl)-5-[(6-methylpyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.324014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7203019
• LogD (pH = 7.4): 2.083893
• Log P: 2.1955743
• 摩尔折射率: 108.4206 cm^3
• 极化性: 38.478695 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.29
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4