5-chloro-N-cyclohexyl-4,6-dimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 709344
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C20H24ClN3O2/c1-13-17(19(25)23-14(2)18(13)21)20(26)24(16-9-4-3-5-10-16)12-15-8-6-7-11-22-15/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,23,25)
• InChIKey: KAHYHKFQAMVYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-cyclohexyl-4,6-dimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-cyclohexyl-4,6-dimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-cyclohexyl-4,6-dimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.671824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5684001
• LogD (pH = 7.4): 2.5838091
• Log P: 2.586088
• 摩尔折射率: 103.5002 cm^3
• 极化性: 39.370476 Å^3
• 极化表面积: 62.3 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: 2.04
• LOG S: -2.37
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4