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

• ChemBase编号: 697839
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: c12nc(nc(c1cnn2C)NCCSCC)C1CCCC1
• Canonical SMILES: CCSCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C15H23N5S/c1-3-21-9-8-16-14-12-10-17-20(2)15(12)19-13(18-14)11-6-4-5-7-11/h10-11H,3-9H2,1-2H3,(H,16,18,19)
• InChIKey: LFBUWWWUVVKQCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.887098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.06599
• LogD (pH = 7.4): 3.0661118
• Log P: 3.0661135
• 摩尔折射率: 101.5626 cm^3
• 极化性: 33.916588 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: 2.93
• LOG S: -3.93
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6