N3-(3-methylbutyl)-N5-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 522147
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cn3c(n2)cccc3C)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C25H33N5O3/c1-16(2)9-10-26-24(32)20-14-29(12-17(3)4)15-21(23(20)31)25(33)27-11-19-13-30-18(5)7-6-8-22(30)28-19/h6-8,13-17H,9-12H2,1-5H3,(H,26,32)(H,27,33)
• InChIKey: TUABZJNXUMYRER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.487333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.744917
• LogD (pH = 7.4): 2.2961116
• Log P: 2.3117838
• 摩尔折射率: 129.7824 cm^3
• 极化性: 48.775337 Å^3
• 极化表面积: 95.81 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -7.09
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 7