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

• ChemBase编号: 608952
• 分子式: C12H16N8S
• 平均质量: 304.37404
• 单一同位素质量: 304.12186355
• SMILES: c12c(c(nc(n1)C)NCCSc1nc(n[nH]1)C)cnn2C
• Canonical SMILES: Cc1nc(NCCSc2[nH]nc(n2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H16N8S/c1-7-15-10(9-6-14-20(3)11(9)16-7)13-4-5-21-12-17-8(2)18-19-12/h6H,4-5H2,1-3H3,(H,13,15,16)(H,17,18,19)
• InChIKey: KLPAKSAMIOYGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.357579
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5895027
• LogD (pH = 7.4): 1.5463291
• Log P: 1.5904137
• 摩尔折射率: 97.048 cm^3
• 极化性: 30.923153 Å^3
• 极化表面积: 97.2 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: 2
• Log P: 0.64
• LOG S: -2.7
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5