4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-sulfonamide

• ChemBase编号: 477735
• 分子式: C15H18N8O2S
• 平均质量: 374.42082
• 单一同位素质量: 374.12734286
• SMILES: c12c(nc(nc1N1CCN(S(=O)(=O)N)CC1)c1ccncc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCN(CC1)S(=O)(=O)N)c1ccncc1
• InChI: InChI=1S/C15H18N8O2S/c1-21-14-12(10-18-21)15(20-13(19-14)11-2-4-17-5-3-11)22-6-8-23(9-7-22)26(16,24)25/h2-5,10H,6-9H2,1H3,(H2,16,24,25)
• InChIKey: JIDPJMFYURBNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-sulfonamide
• 别名: 4-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-piperazinesulfonamide

理论计算性质

JChem

• Acid pKa: 11.418146
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.019092424
• LogD (pH = 7.4): 0.040619485
• Log P: 0.040938914
• 摩尔折射率: 118.5993 cm^3
• 极化性: 37.981762 Å^3
• 极化表面积: 123.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.21
• LOG S: -1.35
• 极化表面积: 123.13 Å^2
• 可自由旋转的化学键: 2