N-methyl-2-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethane-1-sulfonamide

• ChemBase编号: 326163
• 分子式: C14H17N7O2S
• 平均质量: 347.39548
• 单一同位素质量: 347.11644382
• SMILES: c12nc(nc(c1cnn2C)NCCS(=O)(=O)NC)c1cnccc1
• Canonical SMILES: CNS(=O)(=O)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C14H17N7O2S/c1-15-24(22,23)7-6-17-13-11-9-18-21(2)14(11)20-12(19-13)10-4-3-5-16-8-10/h3-5,8-9,15H,6-7H2,1-2H3,(H,17,19,20)
• InChIKey: AIOVKCPXABWSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-{[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethanesulfonamide
• 别名: N-methyl-2-{[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.592644
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.04788222
• LogD (pH = 7.4): -0.039808244
• Log P: -0.039678324
• 摩尔折射率: 112.7859 cm^3
• 极化性: 35.33869 Å^3
• 极化表面积: 114.69 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: 2
• Log P: -1.05
• LOG S: -2.15
• 极化表面积: 114.69 Å^2
• 可自由旋转的化学键: 5