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

• ChemBase编号: 319698
• 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)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1
• InChI: InChI=1S/C26H31N5O3/c1-17-7-10-23-29-19(14-31(23)13-17)12-28-26(34)22-16-30(20-8-9-20)15-21(24(22)32)25(33)27-11-18-5-3-2-4-6-18/h7,10,13-16,18,20H,2-6,8-9,11-12H2,1H3,(H,27,33)(H,28,34)
• InChIKey: RAYWGIMIYRYUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(cyclohexylmethyl)-1-cyclopropyl-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(cyclohexylmethyl)-1-cyclopropyl-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(cyclohexylmethyl)-1-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: 13.407968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.612274
• LogD (pH = 7.4): 2.3230164
• 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: -6.82
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 7