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

• ChemBase编号: 782338
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(nc(ncc1CC)C)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(c1nc(C)ncc1CC)C
• InChI: InChI=1S/C13H19N5O/c1-5-10-7-14-9(3)15-13(10)18(4)8-11-16-12(6-2)19-17-11/h7H,5-6,8H2,1-4H3
• InChIKey: FTULNQBEFCPTKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.556355
• LogD (pH = 7.4): 3.1639457
• Log P: 3.182128
• 摩尔折射率: 75.538 cm^3
• 极化性: 27.061546 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 2.04
• LOG S: -2.85
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5