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

• ChemBase编号: 755588
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCS(=O)(=O)C)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCCS(=O)(=O)C)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C15H18N6O2S/c1-10-12-14(17-8-9-24(3,22)23)18-13(11-4-6-16-7-5-11)19-15(12)21(2)20-10/h4-7H,8-9H2,1-3H3,(H,17,18,19)
• InChIKey: RXCGNZIAVIUYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonylethyl)-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-methanesulfonylethyl)-1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[2-(methylsulfonyl)ethyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.109618634
• LogD (pH = 7.4): 0.111687124
• Log P: 0.111713566
• 摩尔折射率: 114.3264 cm^3
• 极化性: 35.944843 Å^3
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.28
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 5