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

• ChemBase编号: 666564
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)CN(C)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CN(C)C
• InChI: InChI=1S/C17H22N4O2/c1-20(2)11-16(22)21-9-8-14-15(10-21)19-17(18-14)12-4-6-13(23-3)7-5-12/h4-7H,8-11H2,1-3H3,(H,18,19)
• InChIKey: XDAAZLUXXZSZOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6569731
• LogD (pH = 7.4): 0.23654208
• Log P: 0.5943244
• 摩尔折射率: 99.5958 cm^3
• 极化性: 34.8129 Å^3
• 极化表面积: 61.46 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: 1.48
• LOG S: -2.76
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4