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

• ChemBase编号: 624139
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(c(=O)c(C(=O)NC(C)(C)C)cn(c1)CCC(C)C)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCN(CC2)c2cccc(n2)C)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C26H37N5O3/c1-18(2)10-11-29-16-20(24(33)28-26(4,5)6)23(32)21(17-29)25(34)31-14-12-30(13-15-31)22-9-7-8-19(3)27-22/h7-9,16-18H,10-15H2,1-6H3,(H,28,33)
• InChIKey: BVKQUBTWDVNYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-(3-methylbutyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-(3-methylbutyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: N-(tert-butyl)-1-(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: 15.205731
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2892089
• LogD (pH = 7.4): 2.5942383
• Log P: 2.7997015
• 摩尔折射率: 134.9187 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -7.22
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6