N-(3-methylbutyl)-1-(2-methylpropyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 498182
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2cccc(n2)C)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C26H37N5O3/c1-18(2)9-10-27-25(33)21-16-29(15-19(3)4)17-22(24(21)32)26(34)31-13-11-30(12-14-31)23-8-6-7-20(5)28-23/h6-8,16-19H,9-15H2,1-5H3,(H,27,33)
• InChIKey: QWWOVUHZAUWUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutyl)-1-(2-methylpropyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-methylbutyl)-1-(2-methylpropyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: 1-isobutyl-N-(3-methylbutyl)-5-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.402593
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4795525
• LogD (pH = 7.4): 2.7845817
• Log P: 2.990045
• 摩尔折射率: 134.8573 cm^3
• 极化性: 50.858547 Å^3
• 极化表面积: 85.85 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -7.0
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6