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

• ChemBase编号: 684124
• 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)CCc1ccccc1)C(=O)NCC)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C26H27N5O3/c1-3-27-25(33)21-16-30(13-12-19-9-5-4-6-10-19)17-22(24(21)32)26(34)28-14-20-15-31-18(2)8-7-11-23(31)29-20/h4-11,15-17H,3,12-14H2,1-2H3,(H,27,33)(H,28,34)
• InChIKey: IXMVFIKEGCWLCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.557512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2596381
• LogD (pH = 7.4): 1.8108326
• Log P: 1.8265048
• 摩尔折射率: 131.7322 cm^3
• 极化性: 49.08177 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: 1.48
• LOG S: -7.26
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 7