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

• ChemBase编号: 674043
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: c12nc(nc(c1cnn2C)NCCN(S(=O)(=O)C)C)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCN(S(=O)(=O)C)C)c1cccnc1
• InChI: InChI=1S/C15H19N7O2S/c1-21(25(3,23)24)8-7-17-14-12-10-18-22(2)15(12)20-13(19-14)11-5-4-6-16-9-11/h4-6,9-10H,7-8H2,1-3H3,(H,17,19,20)
• InChIKey: MULCVQSNQIBFLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.293114
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.07370367
• LogD (pH = 7.4): 0.08180279
• Log P: 0.08190724
• 摩尔折射率: 117.5588 cm^3
• 极化性: 37.17356 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: -0.28
• LOG S: -2.91
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 5