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

• ChemBase编号: 664680
• 分子式: C15H14N6O2S
• 平均质量: 342.37566
• 单一同位素质量: 342.08989472
• SMILES: c12nc(nc(c1cnn2C)NC1CS(=O)(=O)C=C1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1C=CS(=O)(=O)C1)c1cccnc1
• InChI: InChI=1S/C15H14N6O2S/c1-21-15-12(8-17-21)14(18-11-4-6-24(22,23)9-11)19-13(20-15)10-3-2-5-16-7-10/h2-8,11H,9H2,1H3,(H,18,19,20)
• InChIKey: SYRYHJNIPQYKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-methyl-6-(pyridin-3-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-methyl-6-(pyridin-3-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-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.3073969
• Log P: 0.3075004
• 摩尔折射率: 112.1286 cm^3
• 极化性: 35.058823 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
• Acid pKa: 14.626692
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.29937208

Provided by Chembridge

• Log P: -1.01
• LOG S: -2.14
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1