2-(2,5-dioxoimidazolidin-1-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 439176
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C14H15N5O3/c1-9-3-2-4-18-10(6-16-13(9)18)5-15-11(20)8-19-12(21)7-17-14(19)22/h2-4,6H,5,7-8H2,1H3,(H,15,20)(H,17,22)
• InChIKey: GGPXTJOTSWOHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.810407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1503527
• LogD (pH = 7.4): -1.4317298
• Log P: -1.3876284
• 摩尔折射率: 78.156 cm^3
• 极化性: 29.0939 Å^3
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -1.91
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 4