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

• ChemBase编号: 665103
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C27H32N4O3/c1-4-5-15-30(3)27(34)24-19-31(16-13-22-8-6-7-14-28-22)18-23(25(24)32)26(33)29-17-21-11-9-20(2)10-12-21/h6-12,14,18-19H,4-5,13,15-17H2,1-3H3,(H,29,33)
• InChIKey: LVUPYIKTJTUJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-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-butyl-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-butyl-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: 15.007132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2430768
• LogD (pH = 7.4): 3.2750826
• Log P: 3.2755077
• 摩尔折射率: 133.5545 cm^3
• 极化性: 50.746227 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: 1.68
• LOG S: -7.11
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8