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

• ChemBase编号: 629285
• 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(CC(C)C)C
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)N(CC(C)C)C)C1CCCC1)C
• InChI: InChI=1S/C21H33N3O3/c1-6-15(4)22-20(26)17-12-24(16-9-7-8-10-16)13-18(19(17)25)21(27)23(5)11-14(2)3/h12-16H,6-11H2,1-5H3,(H,22,26)
• InChIKey: MXAIHUCDWPZAMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.469255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7833383
• LogD (pH = 7.4): 2.783339
• Log P: 2.7833393
• 摩尔折射率: 107.243 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.26
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5