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

• ChemBase编号: 536368
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CN(C)C)C2
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C16H20N4O/c1-19(2)11-15(21)20-9-8-13-14(10-20)18-16(17-13)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,17,18)
• InChIKey: GCWBZFNKPOQRMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4735352
• LogD (pH = 7.4): 0.39480707
• Log P: 0.7519957
• 摩尔折射率: 93.1326 cm^3
• 极化性: 32.303616 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.4
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3