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

• ChemBase编号: 748676
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: c1(nc(on1)CNc1ncnc(c1)CC)c1c(F)cccc1
• Canonical SMILES: CCc1ncnc(c1)NCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C15H14FN5O/c1-2-10-7-13(19-9-18-10)17-8-14-20-15(21-22-14)11-5-3-4-6-12(11)16/h3-7,9H,2,8H2,1H3,(H,17,18,19)
• InChIKey: OAJYLIRPRVLOEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.371557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7138717
• LogD (pH = 7.4): 3.1954575
• Log P: 3.2071319
• 摩尔折射率: 92.6312 cm^3
• 极化性: 29.80275 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.88
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5