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

• ChemBase编号: 647656
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NCCc1ncccc1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2ccccn2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C23H32N4O3/c1-16(2)8-11-25-22(29)19-14-27(13-17(3)4)15-20(21(19)28)23(30)26-12-9-18-7-5-6-10-24-18/h5-7,10,14-17H,8-9,11-13H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: JKBNFHROOQSAQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.86274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3012621
• LogD (pH = 7.4): 2.3446746
• Log P: 2.3452592
• 摩尔折射率: 117.2968 cm^3
• 极化性: 44.994507 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -6.6
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8