1-cyclopentyl-N3-(3-methylbutyl)-4-oxo-N5-[2-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 751816
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)NCCc1cnccc1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)NCCc1cccnc1)C1CCCC1)C
• InChI: InChI=1S/C24H32N4O3/c1-17(2)9-12-26-23(30)20-15-28(19-7-3-4-8-19)16-21(22(20)29)24(31)27-13-10-18-6-5-11-25-14-18/h5-6,11,14-17,19H,3-4,7-10,12-13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: JNKGGIJBESABJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-(3-methylbutyl)-4-oxo-N5-[2-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-(3-methylbutyl)-4-oxo-N5-[2-(pyridin-3-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-(3-methylbutyl)-4-oxo-N'-[2-(3-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.839527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3349428
• LogD (pH = 7.4): 2.424529
• Log P: 2.4258347
• 摩尔折射率: 120.5436 cm^3
• 极化性: 46.108223 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -6.94
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8