1-cyclopentyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 347076
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1nc2n(c1)cc(cc2)C)C(=O)N1CCCCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C26H31N5O3/c1-18-9-10-23-28-19(15-31(23)14-18)13-27-25(33)21-16-30(20-7-3-4-8-20)17-22(24(21)32)26(34)29-11-5-2-6-12-29/h9-10,14-17,20H,2-8,11-13H2,1H3,(H,27,33)
• InChIKey: MBKANOJOJBARHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.588942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4611701
• LogD (pH = 7.4): 2.171913
• Log P: 2.1991668
• 摩尔折射率: 130.9594 cm^3
• 极化性: 49.164577 Å^3
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -6.77
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5