2-(2-chlorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N,3-dimethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 522286
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CC1(CO)CCC1)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C
• InChI: InChI=1S/C21H23ClN4O2/c1-25(12-21(13-27)8-5-9-21)20(28)14-10-17-19(23-11-14)26(2)18(24-17)15-6-3-4-7-16(15)22/h3-4,6-7,10-11,27H,5,8-9,12-13H2,1-2H3
• InChIKey: RHQNFZNTIUCGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N,3-dimethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N,3-dimethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N,3-dimethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8820949
• LogD (pH = 7.4): 2.8821518
• Log P: 2.8821526
• 摩尔折射率: 119.1549 cm^3
• 极化性: 42.615982 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.38
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5