N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 623845
• 分子式: C13H9F2N5O
• 平均质量: 289.2402664
• 单一同位素质量: 289.07751637
• SMILES: c1(nc(no1)CNc1ncccn1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1onc(n1)CNc1ncccn1)F
• InChI: InChI=1S/C13H9F2N5O/c14-8-3-1-4-9(15)11(8)12-19-10(20-21-12)7-18-13-16-5-2-6-17-13/h1-6H,7H2,(H,16,17,18)
• InChIKey: MMLKPJUIRKWHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-2-amine
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.358772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.542292
• LogD (pH = 7.4): 2.5451512
• Log P: 2.5451882
• 摩尔折射率: 83.1359 cm^3
• 极化性: 25.998817 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.79
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4