3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 399129
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1cc(N(C)C)ccc1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H24N4O2/c1-25(2)17-6-4-5-16(13-17)22(27)26-12-11-19-20(14-26)24-21(23-19)15-7-9-18(28-3)10-8-15/h4-10,13H,11-12,14H2,1-3H3,(H,23,24)
• InChIKey: AVKXLMWWCYPGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 3-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N,N-dimethylaniline
• 别名: (3-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 11.80445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3964047
• LogD (pH = 7.4): 2.6603363
• Log P: 2.6650443
• 摩尔折射率: 121.2659 cm^3
• 极化性: 41.962475 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.96
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4