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

• ChemBase编号: 328279
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(onc1CC)C(Nc1nc(ncc1CC)C)C
• Canonical SMILES: CCc1noc(n1)C(Nc1nc(C)ncc1CC)C
• InChI: InChI=1S/C13H19N5O/c1-5-10-7-14-9(4)16-12(10)15-8(3)13-17-11(6-2)18-19-13/h7-8H,5-6H2,1-4H3,(H,14,15,16)
• InChIKey: UWMYGFMUHYQFMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.333015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.390835
• LogD (pH = 7.4): 3.0400045
• Log P: 3.0608325
• 摩尔折射率: 75.7971 cm^3
• 极化性: 27.061333 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: 1.93
• LOG S: -2.76
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5