N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 827056
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cc(C)c([nH]c1=O)C)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-14-12-18(21(27)24-15(14)2)20(26)23-13-16-8-7-11-22-19(16)25(3)17-9-5-4-6-10-17/h7-8,11-12,17H,4-6,9-10,13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: YXDLVXZWLHZVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7768737
• LogD (pH = 7.4): 2.450338
• Log P: 2.474845
• 摩尔折射率: 109.1516 cm^3
• 极化性: 40.50728 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -5.5
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5