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

• ChemBase编号: 319383
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCS(=O)(=O)NC)c(nn2C)C
• Canonical SMILES: CNS(=O)(=O)CCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C15H19N7O2S/c1-10-12-14(18-8-9-25(23,24)16-2)19-13(11-6-4-5-7-17-11)20-15(12)22(3)21-10/h4-7,16H,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: DCZMSPFKQYPOMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.589136
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.54802716
• LogD (pH = 7.4): 0.5481353
• Log P: 0.54816264
• 摩尔折射率: 117.0054 cm^3
• 极化性: 37.10293 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: -0.6
• LOG S: -2.63
• 极化表面积: 114.69 Å^2
• 可自由旋转的化学键: 5