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

• ChemBase编号: 663192
• 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)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCN(S(=O)(=O)C)C)c1ccncc1
• InChI: InChI=1S/C15H19N7O2S/c1-21(25(3,23)24)9-8-17-14-12-10-18-22(2)15(12)20-13(19-14)11-4-6-16-7-5-11/h4-7,10H,8-9H2,1-3H3,(H,17,19,20)
• InChIKey: DHKRKVQPAYEWED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.333418
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.07980355
• LogD (pH = 7.4): 0.08188068
• Log P: 0.08190724
• 摩尔折射率: 117.5588 cm^3
• 极化性: 37.171604 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: -0.46
• LOG S: -3.32
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 5