N-[2-(ethylsulfanyl)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 400512
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c12nc(nc(c1cnn2C)NCCSCC)c1cnccc1
• Canonical SMILES: CCSCCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C15H18N6S/c1-3-22-8-7-17-14-12-10-18-21(2)15(12)20-13(19-14)11-5-4-6-16-9-11/h4-6,9-10H,3,7-8H2,1-2H3,(H,17,19,20)
• InChIKey: GURAPSOIIONXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(ethylthio)ethyl]-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.637278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1118066
• LogD (pH = 7.4): 2.119906
• Log P: 2.1200104
• 摩尔折射率: 113.5912 cm^3
• 极化性: 34.899734 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.55
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6