3-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 534286
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c12nc(nc(c1cnn2C)NCC1CS(=O)(=O)CC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1CCS(=O)(=O)C1)C1CCCC1
• InChI: InChI=1S/C16H23N5O2S/c1-21-16-13(9-18-21)15(17-8-11-6-7-24(22,23)10-11)19-14(20-16)12-4-2-3-5-12/h9,11-12H,2-8,10H2,1H3,(H,17,19,20)
• InChIKey: VBSMEVBTNFYBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• 别名: 6-cyclopentyl-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.24382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0576236
• LogD (pH = 7.4): 1.057747
• Log P: 1.0577486
• 摩尔折射率: 105.5871 cm^3
• 极化性: 36.175575 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -3.49
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4