N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 677938
• 分子式: C13H14N6O2
• 平均质量: 286.28926
• 单一同位素质量: 286.11782372
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C13H14N6O2/c1-3-9-17-10(21-18-9)7-15-12(20)11-8(2)16-13-14-5-4-6-19(11)13/h4-6H,3,7H2,1-2H3,(H,15,20)
• InChIKey: YYMSBFJXRSSSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.330148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.012898526
• LogD (pH = 7.4): 0.012976005
• Log P: 0.0129769975
• 摩尔折射率: 77.0407 cm^3
• 极化性: 27.2759 Å^3
• 极化表面积: 98.21 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: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.24
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 3