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

• ChemBase编号: 499741
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CC(C)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H33N3O3/c1-5-6-11-23(4)21(27)18-14-24(12-15(2)3)13-17(19(18)25)20(26)22-16-9-7-8-10-16/h13-16H,5-12H2,1-4H3,(H,22,26)
• InChIKey: FHUHYYHWOWPMSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.329701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.811332
• LogD (pH = 7.4): 2.8113327
• Log P: 2.8113327
• 摩尔折射率: 107.4252 cm^3
• 极化性: 41.097874 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: 1.54
• LOG S: -5.3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5