4-(2-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide

• ChemBase编号: 438899
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12nc(nc(c1cnn2C)NCCc1ccc(S(=O)(=O)N)cc1)C(C)C
• Canonical SMILES: CC(c1nc(NCCc2ccc(cc2)S(=O)(=O)N)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H22N6O2S/c1-11(2)15-21-16(14-10-20-23(3)17(14)22-15)19-9-8-12-4-6-13(7-5-12)26(18,24)25/h4-7,10-11H,8-9H2,1-3H3,(H2,18,24,25)(H,19,21,22)
• InChIKey: LYHFUBUHSJXUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-[2-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]benzenesulfonamide
• 别名: 4-{2-[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.40259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3856328
• LogD (pH = 7.4): 2.385389
• Log P: 2.3857853
• 摩尔折射率: 113.7646 cm^3
• 极化性: 39.027027 Å^3
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.12
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 6