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

• ChemBase编号: 554442
• 分子式: C13H18N8S
• 平均质量: 318.40062
• 单一同位素质量: 318.13751362
• SMILES: c12nc(nc(c1cnn2C)NCCSc1[nH]nnc1)C(C)C
• Canonical SMILES: CC(c1nc(NCCSc2cnn[nH]2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C13H18N8S/c1-8(2)11-17-12(9-6-16-21(3)13(9)18-11)14-4-5-22-10-7-15-20-19-10/h6-8H,4-5H2,1-3H3,(H,14,17,18)(H,15,19,20)
• InChIKey: OMNWVSYXQLVTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.5638843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6818925
• LogD (pH = 7.4): 1.4671869
• Log P: 1.6856681
• 摩尔折射率: 100.5879 cm^3
• 极化性: 32.82779 Å^3
• 极化表面积: 97.2 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.79
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6