5-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 708757
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(ncnn1CC)C(Nc1nc(ncc1CC)C)CC
• Canonical SMILES: CCC(c1ncnn1CC)Nc1nc(C)ncc1CC
• InChI: InChI=1S/C14H22N6/c1-5-11-8-15-10(4)18-13(11)19-12(6-2)14-16-9-17-20(14)7-3/h8-9,12H,5-7H2,1-4H3,(H,15,18,19)
• InChIKey: FTFHBUAMXYKSJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.727571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8592927
• LogD (pH = 7.4): 2.5131042
• Log P: 2.5341785
• 摩尔折射率: 93.2798 cm^3
• 极化性: 29.695265 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.29
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6