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

• ChemBase编号: 768551
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)CC=C
• InChI: InChI=1S/C28H30N4O3/c1-4-15-32(16-5-2)28(35)25-20-31(17-13-23-8-6-7-14-29-23)19-24(26(25)33)27(34)30-18-22-11-9-21(3)10-12-22/h4-12,14,19-20H,1-2,13,15-18H2,3H3,(H,30,34)
• InChIKey: TXXKZSHMXCVSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(4-methylphenyl)methyl]-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-[(4-methylphenyl)methyl]-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N,N-diallyl-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: 15.0971155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3816772
• LogD (pH = 7.4): 3.4136834
• Log P: 3.4141083
• 摩尔折射率: 138.0063 cm^3
• 极化性: 52.106194 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -6.48
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 11