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

• ChemBase编号: 398279
• 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(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(c1nc(C)ncc1CC)C
• InChI: InChI=1S/C13H19N5O/c1-5-10-7-14-9(3)15-13(10)18(4)8-12-17-16-11(6-2)19-12/h7H,5-6,8H2,1-4H3
• InChIKey: ILPASASQNMSVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,2-dimethylpyrimidin-4-amine
• 别名: 5-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-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): 1.3401178
• LogD (pH = 7.4): 1.9530921
• Log P: 1.9712087
• 摩尔折射率: 75.6638 cm^3
• 极化性: 27.061445 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: 0.99
• LOG S: -1.95
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5