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

• ChemBase编号: 453748
• 分子式: C13H21N5S
• 平均质量: 279.40434
• 单一同位素质量: 279.1517667
• SMILES: c12nc(nc(c1cnn2C)NCCSCC)C(C)C
• Canonical SMILES: CCSCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C13H21N5S/c1-5-19-7-6-14-12-10-8-15-18(4)13(10)17-11(16-12)9(2)3/h8-9H,5-7H2,1-4H3,(H,14,16,17)
• InChIKey: XDLDSOSPVQMQIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.900862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6959233
• LogD (pH = 7.4): 2.6960676
• Log P: 2.6960692
• 摩尔折射率: 94.1628 cm^3
• 极化性: 30.961964 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.21
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6