N-(2-methanesulfonylethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 769183
• 分子式: C10H15N5O2S
• 平均质量: 269.3234
• 单一同位素质量: 269.09464575
• SMILES: c12c(c(nc(n1)C)NCCS(=O)(=O)C)cnn2C
• Canonical SMILES: Cc1nc(NCCS(=O)(=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C10H15N5O2S/c1-7-13-9(11-4-5-18(3,16)17)8-6-12-15(2)10(8)14-7/h6H,4-5H2,1-3H3,(H,11,13,14)
• InChIKey: MDSGHNCQXPDKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonylethyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-methanesulfonylethyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[2-(methylsulfonyl)ethyl]-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): -0.69884723
• LogD (pH = 7.4): -0.69859004
• Log P: -0.69858676
• 摩尔折射率: 81.1051 cm^3
• 极化性: 26.614946 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.66
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4