N2-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 625374
• 分子式: C13H21N7
• 平均质量: 275.35274
• 单一同位素质量: 275.18584371
• SMILES: n1c(c(cnc1NC(c1ncnn1CC)C)C)N(C)C
• Canonical SMILES: CCn1ncnc1C(Nc1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C13H21N7/c1-6-20-12(15-8-16-20)10(3)17-13-14-7-9(2)11(18-13)19(4)5/h7-8,10H,6H2,1-5H3,(H,14,17,18)
• InChIKey: FYENIIIGEZXUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.717965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75642556
• LogD (pH = 7.4): 1.7779887
• Log P: 1.8817745
• 摩尔折射率: 93.905 cm^3
• 极化性: 29.082087 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.74
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5