2-(2-chlorophenyl)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 794556
• 分子式: C21H24ClN5O
• 平均质量: 397.90116
• 单一同位素质量: 397.16693809
• SMILES: c1(n(c2c(n1)cc(C(=O)N(C1CCN(CC1)C)C)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)C
• InChI: InChI=1S/C21H24ClN5O/c1-25-10-8-15(9-11-25)26(2)21(28)14-12-18-20(23-13-14)27(3)19(24-18)16-6-4-5-7-17(16)22/h4-7,12-13,15H,8-11H2,1-3H3
• InChIKey: MNTXPLDDEWOBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-(2-chlorophenyl)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-(2-chlorophenyl)-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30729583
• LogD (pH = 7.4): 1.4399694
• Log P: 2.5865831
• 摩尔折射率: 121.8902 cm^3
• 极化性: 43.519867 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3