N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 627287
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(onc1CC)CCNc1nc(cc(n1)C)C
• Canonical SMILES: CCc1noc(n1)CCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H17N5O/c1-4-10-16-11(18-17-10)5-6-13-12-14-8(2)7-9(3)15-12/h7H,4-6H2,1-3H3,(H,13,14,15)
• InChIKey: DBDSQFFSJNOSDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8570175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4782789
• LogD (pH = 7.4): 1.6464703
• Log P: 1.6491132
• 摩尔折射率: 70.5515 cm^3
• 极化性: 25.15645 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: 1.51
• LOG S: -2.3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5