1-cyclohexyl-N3-cyclopropyl-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 568090
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCC(C)C)C(=O)NC1CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-14(2)10-11-22-20(26)17-12-24(16-6-4-3-5-7-16)13-18(19(17)25)21(27)23-15-8-9-15/h12-16H,3-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: NSVJTUVTTAFCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-cyclopropyl-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-cyclopropyl-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-cyclopropyl-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.963216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5405054
• LogD (pH = 7.4): 2.540506
• Log P: 2.540506
• 摩尔折射率: 105.1451 cm^3
• 极化性: 40.373936 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.7
• LOG S: -6.59
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6