1-(cyclohexylmethyl)-N3-cyclopropyl-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 369833
• 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)CC1CCCCC1)C(=O)NCc1nc2n(c1)cc(cc2)C)C(=O)NC1CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1
• InChI: InChI=1S/C26H31N5O3/c1-17-7-10-23-28-20(14-31(23)12-17)11-27-25(33)21-15-30(13-18-5-3-2-4-6-18)16-22(24(21)32)26(34)29-19-8-9-19/h7,10,12,14-16,18-19H,2-6,8-9,11,13H2,1H3,(H,27,33)(H,29,34)
• InChIKey: TVSOYUCMVILKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3-cyclopropyl-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3-cyclopropyl-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N-cyclopropyl-N'-[(6-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: 13.576032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6122742
• LogD (pH = 7.4): 2.3230166
• Log P: 2.3502705
• 摩尔折射率: 130.4637 cm^3
• 极化性: 49.164577 Å^3
• 极化表面积: 95.81 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -7.15
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 7