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

• ChemBase编号: 572140
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C(c1ccc(cc1)C)N(C)C)C2
• Canonical SMILES: CN(C(C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H26N4O/c1-16-9-11-17(12-10-16)21(26(2)3)23(28)27-14-13-19-20(15-27)25-22(24-19)18-7-5-4-6-8-18/h4-12,21H,13-15H2,1-3H3,(H,24,25)
• InChIKey: GFOJBPVFLNBBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: N,N-dimethyl-1-(4-methylphenyl)-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: 11.740067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0556068
• LogD (pH = 7.4): 2.8886065
• Log P: 3.2018466
• 摩尔折射率: 122.5317 cm^3
• 极化性: 43.685017 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4