N3-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 580276
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCc1nc2n(c1)cccc2C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1cn2c(n1)c(C)ccc2)C(C)C)C
• InChI: InChI=1S/C23H29N5O3/c1-14(2)9-24-22(30)18-12-28(15(3)4)13-19(20(18)29)23(31)25-10-17-11-27-8-6-7-16(5)21(27)26-17/h6-8,11-15H,9-10H2,1-5H3,(H,24,30)(H,25,31)
• InChIKey: SXQATPSDJXQOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-isopropyl-N3-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-isobutyl-1-isopropyl-N'-[(8-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: 13.621038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0830475
• LogD (pH = 7.4): 1.7635441
• Log P: 1.7881088
• 摩尔折射率: 120.4191 cm^3
• 极化性: 45.098125 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: 1.14
• LOG S: -5.66
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 5