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

• ChemBase编号: 834711
• 分子式: C18H17N7O2S
• 平均质量: 395.43828
• 单一同位素质量: 395.11644382
• SMILES: c12nc(nc(c1cnn2C)NCc1ccc(S(=O)(=O)N)cc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccc(cc1)S(=O)(=O)N)c1cccnc1
• InChI: InChI=1S/C18H17N7O2S/c1-25-18-15(11-22-25)17(23-16(24-18)13-3-2-8-20-10-13)21-9-12-4-6-14(7-5-12)28(19,26)27/h2-8,10-11H,9H2,1H3,(H2,19,26,27)(H,21,23,24)
• InChIKey: FODJRQXXURUIIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.217276
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5272173
• LogD (pH = 7.4): 1.5347183
• Log P: 1.5354267
• 摩尔折射率: 128.438 cm^3
• 极化性: 41.183647 Å^3
• 极化表面积: 128.68 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: -0.24
• LOG S: -3.19
• 极化表面积: 128.68 Å^2
• 可自由旋转的化学键: 5