2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 673288
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1nc([nH]c(=O)c1)N
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C13H16N6O2/c14-13-16-8(6-12(21)18-13)5-11(20)17-10-7-15-9-3-1-2-4-19(9)10/h6-7H,1-5H2,(H,17,20)(H3,14,16,18,21)
• InChIKey: DYAZLYHJAGXYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.141786
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4985704
• LogD (pH = 7.4): -0.8392687
• Log P: -0.8017667
• 摩尔折射率: 77.3221 cm^3
• 极化性: 28.064363 Å^3
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.3
• 极化表面积: 118.69 Å^2
• 可自由旋转的化学键: 3