N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 718844
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(nc(nc(c1C)C)C)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(Nc1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C13H20N6/c1-6-19-13(14-7-15-19)10(4)17-12-8(2)9(3)16-11(5)18-12/h7,10H,6H2,1-5H3,(H,16,17,18)
• InChIKey: GLJSUGIUJATVSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.156832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5225345
• LogD (pH = 7.4): 1.7223337
• Log P: 1.8214581
• 摩尔折射率: 88.7463 cm^3
• 极化性: 27.7812 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.23
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4