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

• ChemBase编号: 396395
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cn3c(n2)ccc(c3)C)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C25H27N5O4/c1-16(2)11-29-14-20(23(31)21(15-29)25(33)27-10-19-5-4-8-34-19)24(32)26-9-18-13-30-12-17(3)6-7-22(30)28-18/h4-8,12-16H,9-11H2,1-3H3,(H,26,32)(H,27,33)
• InChIKey: YRPHIWHIYJHEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(furan-2-ylmethyl)-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(furan-2-ylmethyl)-N5-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(2-furylmethyl)-1-isobutyl-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: 12.76045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0614493
• LogD (pH = 7.4): 1.7721899
• Log P: 1.7994456
• 摩尔折射率: 128.2552 cm^3
• 极化性: 47.88841 Å^3
• 极化表面积: 108.95 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: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -5.96
• 极化表面积: 110.64 Å^2
• 可自由旋转的化学键: 7