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

• ChemBase编号: 389724
• 分子式: C13H22N6O2S
• 平均质量: 326.41778
• 单一同位素质量: 326.15249497
• SMILES: c12nc(nc(c1cnn2C)NCCS(=O)(=O)NC)C(C)(C)C
• Canonical SMILES: CNS(=O)(=O)CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C13H22N6O2S/c1-13(2,3)12-17-10(15-6-7-22(20,21)14-4)9-8-16-19(5)11(9)18-12/h8,14H,6-7H2,1-5H3,(H,15,17,18)
• InChIKey: DDLOCMAOWQWYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-methylethanesulfonamide
• 别名: 2-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.595398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1261933
• LogD (pH = 7.4): 1.1262683
• Log P: 1.1262949
• 摩尔折射率: 97.8585 cm^3
• 极化性: 33.261997 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.9
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5