N,N-dimethyl-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}aniline

• ChemBase编号: 517434
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1c(N(C)C)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-24(2)19-11-7-6-10-16(19)21(26)25-13-12-17-18(14-25)23-20(22-17)15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,22,23)
• InChIKey: ITVQBQUKAKPWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}aniline
• IUPAC传统名: N,N-dimethyl-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}aniline
• 别名: N,N-dimethyl-2-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]aniline

理论计算性质

JChem

• Acid pKa: 11.739908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5867646
• LogD (pH = 7.4): 2.8186889
• Log P: 2.8227155
• 摩尔折射率: 114.8027 cm^3
• 极化性: 39.459045 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: 2
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.35
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3