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

• ChemBase编号: 827309
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cn(cc(c1=O)C(=O)NC(CC)C)C1CCCC1)C
• InChI: InChI=1S/C21H33N3O3/c1-5-7-12-23(4)21(27)18-14-24(16-10-8-9-11-16)13-17(19(18)25)20(26)22-15(3)6-2/h13-16H,5-12H2,1-4H3,(H,22,26)
• InChIKey: IEPRGLYFYHGAEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.340519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8629344
• LogD (pH = 7.4): 2.862935
• Log P: 2.862935
• 摩尔折射率: 107.3724 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: 1.45
• LOG S: -5.51
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5