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

• ChemBase编号: 412534
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C26H27N5O3/c1-18-10-11-23-29-20(15-31(23)14-18)13-28-26(34)22-17-30(16-21(24(22)32)25(33)27-2)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,14-17H,6,9,12-13H2,1-2H3,(H,27,33)(H,28,34)
• InChIKey: GUMXAOCFVFGSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
• 别名: N-methyl-N'-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.491548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4901294
• LogD (pH = 7.4): 2.2008717
• Log P: 2.2281256
• 摩尔折射率: 131.4761 cm^3
• 极化性: 49.08114 Å^3
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -7.43
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 8