2-(4-methoxyphenyl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 334377
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)Cc1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c1-26-16-6-4-14(5-7-16)11-19(25)24-10-8-17-18(13-24)23-20(22-17)15-3-2-9-21-12-15/h2-7,9,12H,8,10-11,13H2,1H3,(H,22,23)
• InChIKey: FUGGUKWWAZXYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenyl)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(4-methoxyphenyl)acetyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.44991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1504717
• LogD (pH = 7.4): 1.3168671
• Log P: 1.3194933
• 摩尔折射率: 108.7318 cm^3
• 极化性: 38.304817 Å^3
• 极化表面积: 71.11 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: 1.85
• LOG S: -3.32
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4