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

• ChemBase编号: 376553
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)CC
• InChI: InChI=1S/C26H30N4O3/c1-4-30(5-2)26(33)23-18-29(15-13-21-8-6-7-14-27-21)17-22(24(23)31)25(32)28-16-20-11-9-19(3)10-12-20/h6-12,14,17-18H,4-5,13,15-16H2,1-3H3,(H,28,32)
• InChIKey: JCPLZWFNTYFIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3,N3-diethyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3,N3-diethyl-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N,N-diethyl-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: 15.074023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.632794
• LogD (pH = 7.4): 2.6647995
• Log P: 2.6652246
• 摩尔折射率: 129.1781 cm^3
• 极化性: 48.90491 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.15
• LOG S: -6.58
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7