5-{[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 638856
• 分子式: C20H22ClN5
• 平均质量: 367.87518
• 单一同位素质量: 367.15637341
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H22ClN5/c1-25(2)19-8-3-14(11-22-19)12-26-10-9-17-18(13-26)24-20(23-17)15-4-6-16(21)7-5-15/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,24)
• InChIKey: BWPNZBZMMQUJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.252847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5077196
• LogD (pH = 7.4): 3.2132745
• Log P: 3.4469497
• 摩尔折射率: 117.435 cm^3
• 极化性: 40.86878 Å^3
• 极化表面积: 48.05 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: 2.75
• LOG S: -3.22
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4