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

• ChemBase编号: 754480
• 分子式: C27H26N4O3S
• 平均质量: 486.58534
• 单一同位素质量: 486.17256171
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)NCc1sccc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1cccs1
• InChI: InChI=1S/C27H26N4O3S/c1-19-7-9-20(10-8-19)15-29-26(33)23-17-31(13-11-21-5-2-3-12-28-21)18-24(25(23)32)27(34)30-16-22-6-4-14-35-22/h2-10,12,14,17-18H,11,13,15-16H2,1H3,(H,29,33)(H,30,34)
• InChIKey: BRSCXYNUAWVKEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.694282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3328567
• LogD (pH = 7.4): 3.364862
• Log P: 3.365287
• 摩尔折射率: 136.2867 cm^3
• 极化性: 51.630955 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -8.31
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 9