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

• ChemBase编号: 641763
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)CC(=O)N
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CC(=O)N
• InChI: InChI=1S/C15H18N4O2/c1-21-11-4-2-10(3-5-11)15-17-12-6-7-19(9-14(16)20)8-13(12)18-15/h2-5H,6-9H2,1H3,(H2,16,20)(H,17,18)
• InChIKey: MZYHHIUOQXVYHR-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]acetamide
• IUPAC传统名: 2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetamide
• 别名: 2-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.323848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5400154
• LogD (pH = 7.4): 0.12491273
• Log P: 0.1469723
• 摩尔折射率: 89.8024 cm^3
• 极化性: 31.052315 Å^3
• 极化表面积: 84.24 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: 2
• Log P: 0.74
• LOG S: -1.92
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 4