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

• ChemBase编号: 740740
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCCOC(C)C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: CC(OCCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C27H32N4O4/c1-19(2)35-15-13-29-26(33)23-17-31(14-11-22-6-4-5-12-28-22)18-24(25(23)32)27(34)30-16-21-9-7-20(3)8-10-21/h4-10,12,17-19H,11,13-16H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: WLEWPBFDILCXLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-methylphenyl)methyl]-4-oxo-N5-[2-(propan-2-yloxy)ethyl]-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(2-isopropoxyethyl)-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-(2-isopropoxyethyl)-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: 14.621371
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4219096
• LogD (pH = 7.4): 2.453915
• Log P: 2.45434
• 摩尔折射率: 134.9951 cm^3
• 极化性: 51.443916 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -6.42
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 10