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

• ChemBase编号: 362183
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: c12c(c(nc(n1)c1ncccc1)NC1CS(=O)(=O)C=C1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NC1C=CS(=O)(=O)C1)nc(n2)c1ccccn1)C
• InChI: InChI=1S/C16H16N6O2S/c1-10-13-15(18-11-6-8-25(23,24)9-11)19-14(12-5-3-4-7-17-12)20-16(13)22(2)21-10/h3-8,11H,9H2,1-2H3,(H,18,19,20)
• InChIKey: AUKDXQIKQNXOAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62666
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8952113
• LogD (pH = 7.4): 0.89533967
• Log P: 0.89534134
• 摩尔折射率: 116.3481 cm^3
• 极化性: 36.824448 Å^3
• 极化表面积: 102.66 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: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.63
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 3