3-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 618884
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c12nc(nc(c1cnn2C)NC1CS(=O)(=O)C=C1)C(C)(C)C
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1C=CS(=O)(=O)C1)C(C)(C)C
• InChI: InChI=1S/C14H19N5O2S/c1-14(2,3)13-17-11(10-7-15-19(4)12(10)18-13)16-9-5-6-22(20,21)8-9/h5-7,9H,8H2,1-4H3,(H,16,17,18)
• InChIKey: MQKCRXXSTKKZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 6-tert-butyl-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 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
• Acid pKa: 14.626706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4733945
• LogD (pH = 7.4): 1.4734725
• Log P: 1.4734735
• 摩尔折射率: 97.2012 cm^3
• 极化性: 32.978268 Å^3

Provided by Chembridge

• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.89