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

• ChemBase编号: 697613
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c12nc(nc(c1cnn2C)NCCS(=O)(=O)CC(C)C)C(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNc1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C15H25N5O2S/c1-10(2)9-23(21,22)7-6-16-14-12-8-17-20(5)15(12)19-13(18-14)11(3)4/h8,10-11H,6-7,9H2,1-5H3,(H,16,18,19)
• InChIKey: QFKKHIWELOTUNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8248167
• LogD (pH = 7.4): 1.8249382
• Log P: 1.8249397
• 摩尔折射率: 103.9677 cm^3
• 极化性: 35.77903 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.81
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 7