5-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-phenylpyrimidin-2-amine

• ChemBase编号: 862953
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1c(onc1CC)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CCc1noc(n1)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C14H13N5O/c1-2-12-18-13(20-19-12)10-8-15-14(16-9-10)17-11-6-4-3-5-7-11/h3-9H,2H2,1H3,(H,15,16,17)
• InChIKey: NYTNTUKOBCTNLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-phenylpyrimidin-2-amine
• 别名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.45763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9587998
• LogD (pH = 7.4): 2.9588013
• Log P: 2.958805
• 摩尔折射率: 86.1235 cm^3
• 极化性: 28.271273 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: 2.19
• LOG S: -3.02
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4