4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-sulfonamide

• ChemBase编号: 638411
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: c12c(nc(nc1N1CCN(S(=O)(=O)N)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCN(CC1)S(=O)(=O)N)C1CCCC1
• InChI: InChI=1S/C15H23N7O2S/c1-20-14-12(10-17-20)15(19-13(18-14)11-4-2-3-5-11)21-6-8-22(9-7-21)25(16,23)24/h10-11H,2-9H2,1H3,(H2,16,23,24)
• InChIKey: LHMQQWKIJXLZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-sulfonamide
• 别名: 4-(6-cyclopentyl-1-methyl-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.92605877
• LogD (pH = 7.4): 0.98618007
• Log P: 0.98704195
• 摩尔折射率: 106.5707 cm^3
• 极化性: 37.02361 Å^3
• 极化表面积: 110.24 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: 1
• Log P: -1.53
• LOG S: -1.87
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 2