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

• ChemBase编号: 568796
• 分子式: C13H10FN5O
• 平均质量: 271.2498032
• 单一同位素质量: 271.08693819
• SMILES: n1c(noc1CNc1ncccn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)CNc1ncccn1
• InChI: InChI=1S/C13H10FN5O/c14-10-4-2-9(3-5-10)12-18-11(20-19-12)8-17-13-15-6-1-7-16-13/h1-7H,8H2,(H,15,16,17)
• InChIKey: JSSJBRRBZRMTSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.121852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3953555
• LogD (pH = 7.4): 2.3981805
• Log P: 2.3982174
• 摩尔折射率: 83.0453 cm^3
• 极化性: 26.212463 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: 2.64
• LOG S: -2.48
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4