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

• ChemBase编号: 491583
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCN(S(=O)(=O)C)C)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCCN(S(=O)(=O)C)C)nc(n2)c1ccccn1)C
• InChI: InChI=1S/C16H21N7O2S/c1-11-13-15(18-9-10-22(2)26(4,24)25)19-14(12-7-5-6-8-17-12)20-16(13)23(3)21-11/h5-8H,9-10H2,1-4H3,(H,18,19,20)
• InChIKey: GGCWEZFPTTVWRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.006193
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.66961306
• LogD (pH = 7.4): 0.6697465
• Log P: 0.6697482
• 摩尔折射率: 121.7783 cm^3
• 极化性: 38.938534 Å^3
• 极化表面积: 105.9 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: 0.18
• LOG S: -3.4
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 5