5-(azepane-1-carbonyl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 609408
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1nc2n(c1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2nc3n(c2)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H31N5O3/c1-18(2)14-28-16-20(23(31)21(17-28)25(33)29-10-6-3-4-7-11-29)24(32)26-13-19-15-30-12-8-5-9-22(30)27-19/h5,8-9,12,15-18H,3-4,6-7,10-11,13-14H2,1-2H3,(H,26,32)
• InChIKey: LPGVBNSEDIGLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.617628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4841915
• LogD (pH = 7.4): 2.0058196
• Log P: 2.0199153
• 摩尔折射率: 127.8502 cm^3
• 极化性: 48.12743 Å^3
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.47
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5