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

• ChemBase编号: 776836
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: n1n(c2c(c1C)c(ncn2)NCC1CS(=O)(=O)CC1)C
• Canonical SMILES: Cc1nn(c2c1c(NCC1CCS(=O)(=O)C1)ncn2)C
• InChI: InChI=1S/C12H17N5O2S/c1-8-10-11(14-7-15-12(10)17(2)16-8)13-5-9-3-4-20(18,19)6-9/h7,9H,3-6H2,1-2H3,(H,13,14,15)
• InChIKey: RPCQGCYORKFWKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.905659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9111137
• LogD (pH = 7.4): -1.075978
• Log P: -1.0398265
• 摩尔折射率: 88.953 cm^3
• 极化性: 29.560696 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.25
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 3