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

• ChemBase编号: 607019
• 分子式: C13H21N5S
• 平均质量: 279.40434
• 单一同位素质量: 279.1517667
• SMILES: c12c(c(nc(n1)CCC)NCCSCC)cnn2C
• Canonical SMILES: CCSCCNc1nc(CCC)nc2c1cnn2C
• InChI: InChI=1S/C13H21N5S/c1-4-6-11-16-12(14-7-8-19-5-2)10-9-15-18(3)13(10)17-11/h9H,4-8H2,1-3H3,(H,14,16,17)
• InChIKey: ZFXHUIGVHMFECA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.579451
• LogD (pH = 7.4): 2.5796444
• Log P: 2.579647
• 摩尔折射率: 94.1893 cm^3
• 极化性: 30.962183 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.37
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7