4-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 850665
• 分子式: C14H23N7O2S
• 平均质量: 353.44312
• 单一同位素质量: 353.16339401
• SMILES: S(=O)(=O)(N1CCN(c2c3c(nc(n2)CC)n(nc3)C)CC1)N(C)C
• Canonical SMILES: CCc1nc(N2CCN(CC2)S(=O)(=O)N(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H23N7O2S/c1-5-12-16-13-11(10-15-19(13)4)14(17-12)20-6-8-21(9-7-20)24(22,23)18(2)3/h10H,5-9H2,1-4H3
• InChIKey: SECSSMPRDOXPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethyl-1-piperazinesulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.55137986
• LogD (pH = 7.4): 0.5515084
• Log P: 0.5515101
• 摩尔折射率: 104.3898 cm^3
• 极化性: 35.907845 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 0
• Log P: -2.2
• LOG S: -1.21
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2