N3-(3-methylbutyl)-1-(2-methylpropyl)-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 727451
• 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)NCc1nc(ccc1)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cccc(n2)C)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C23H32N4O3/c1-15(2)9-10-24-22(29)19-13-27(12-16(3)4)14-20(21(19)28)23(30)25-11-18-8-6-7-17(5)26-18/h6-8,13-16H,9-12H2,1-5H3,(H,24,29)(H,25,30)
• InChIKey: LXWHQADVJHNAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(3-methylbutyl)-1-(2-methylpropyl)-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(3-methylbutyl)-1-(2-methylpropyl)-N5-[(6-methylpyridin-2-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-isobutyl-N-(3-methylbutyl)-N'-[(6-methyl-2-pyridinyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.486508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1532688
• LogD (pH = 7.4): 2.2384121
• Log P: 2.2396166
• 摩尔折射率: 117.1889 cm^3
• 极化性: 44.917217 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: 1.74
• LOG S: -5.92
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7