N5-ethyl-N3-methyl-1-(2-methylpropyl)-4-oxo-N3-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 489951
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H29N3O3/c1-5-23-21(27)18-14-25(13-16(2)3)15-19(20(18)26)22(28)24(4)12-11-17-9-7-6-8-10-17/h6-10,14-16H,5,11-13H2,1-4H3,(H,23,27)
• InChIKey: YZVPAZKAYTWJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-ethyl-N3-methyl-1-(2-methylpropyl)-4-oxo-N3-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-ethyl-N3-methyl-1-(2-methylpropyl)-4-oxo-N3-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N'-ethyl-1-isobutyl-N-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.364618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5026739
• LogD (pH = 7.4): 2.502674
• Log P: 2.502674
• 摩尔折射率: 111.2546 cm^3
• 极化性: 42.20674 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.26
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6