N3-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 427535
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NC(C)C
• Canonical SMILES: CC(CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(C)C)C
• InChI: InChI=1S/C19H31N3O3/c1-12(2)7-8-20-18(24)15-10-22(9-13(3)4)11-16(17(15)23)19(25)21-14(5)6/h10-14H,7-9H2,1-6H3,(H,20,24)(H,21,25)
• InChIKey: AQQPETCKKINDLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.075095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2933564
• LogD (pH = 7.4): 2.293357
• Log P: 2.293357
• 摩尔折射率: 99.8313 cm^3
• 极化性: 38.144512 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.61
• LOG S: -5.46
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5