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

• ChemBase编号: 550250
• 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)NCc1ccc(cc1)C)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)CC
• InChI: InChI=1S/C27H32N4O4/c1-4-21(18-35-3)30-27(34)24-17-31(14-12-22-7-5-6-13-28-22)16-23(25(24)32)26(33)29-15-20-10-8-19(2)9-11-20/h5-11,13,16-17,21H,4,12,14-15,18H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: LILVTIMITAFISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-methoxybutan-2-yl)-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-methoxybutan-2-yl)-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-[1-(methoxymethyl)propyl]-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: 13.8595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5876238
• LogD (pH = 7.4): 2.6196294
• Log P: 2.6200545
• 摩尔折射率: 134.7705 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: -6.49
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 9