N3-cyclohexyl-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 741039
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C29H34N4O3/c1-21-11-13-22(14-12-21)18-31-28(35)25-19-33(17-15-23-8-6-7-16-30-23)20-26(27(25)34)29(36)32(2)24-9-4-3-5-10-24/h6-8,11-14,16,19-20,24H,3-5,9-10,15,17-18H2,1-2H3,(H,31,35)
• InChIKey: PXHIUYRHIRKQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-N-methyl-N'-(4-methylbenzyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.0436535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.718448
• LogD (pH = 7.4): 3.7504542
• Log P: 3.750879
• 摩尔折射率: 140.6951 cm^3
• 极化性: 53.70091 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -7.62
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8