N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 710836
• 分子式: C14H20N8
• 平均质量: 300.3622
• 单一同位素质量: 300.18109268
• SMILES: c12c(c(nc(n1)C)NC(c1ncnn1CC)CC)cnn2C
• Canonical SMILES: CCC(c1ncnn1CC)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C14H20N8/c1-5-11(14-15-8-17-22(14)6-2)20-12-10-7-16-21(4)13(10)19-9(3)18-12/h7-8,11H,5-6H2,1-4H3,(H,18,19,20)
• InChIKey: ZYGVEXPMHKZDDD-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)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.2954035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2258047
• LogD (pH = 7.4): 1.4032472
• Log P: 1.406057
• 摩尔折射率: 108.8213 cm^3
• 极化性: 31.515898 Å^3
• 极化表面积: 86.34 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: 1
• Log P: 0.59
• LOG S: -1.9
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5