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

• ChemBase编号: 668409
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)CC(=C)C
• InChI: InChI=1S/C28H32N4O3/c1-5-32(17-20(2)3)28(35)25-19-31(15-13-23-8-6-7-14-29-23)18-24(26(25)33)27(34)30-16-22-11-9-21(4)10-12-22/h6-12,14,18-19H,2,5,13,15-17H2,1,3-4H3,(H,30,34)
• InChIKey: YMSBVRFWRILFLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2505965
• LogD (pH = 7.4): 3.2826028
• Log P: 3.2830276
• 摩尔折射率: 137.8742 cm^3
• 极化性: 52.346905 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -7.05
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 9