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

• ChemBase编号: 316498
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-14-12-18(19(24)22-15(14)2)20(25)23(17-9-4-3-5-10-17)13-16-8-6-7-11-21-16/h6-8,11-12,17H,3-5,9-10,13H2,1-2H3,(H,22,24)
• InChIKey: OPSZZZSNGWPVKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0598283
• LogD (pH = 7.4): 2.0771682
• Log P: 2.0774915
• 摩尔折射率: 98.784 cm^3
• 极化性: 37.52596 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: 1.85
• LOG S: -1.96
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4