(3S,4S)-3-{[1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 858631
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: c12c(c(nc(n1)c1cnccc1)N[C@@H]1CS(=O)(=O)C[C@H]1O)c(nn2C)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1Nc1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C16H18N6O3S/c1-9-13-15(18-11-7-26(24,25)8-12(11)23)19-14(10-4-3-5-17-6-10)20-16(13)22(2)21-9/h3-6,11-12,23H,7-8H2,1-2H3,(H,18,19,20)/t11-,12-/m1/s1
• InChIKey: KQLOIICCNKHECD-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-{[1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-{[1,3-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-{[1,3-dimethyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.57566
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.5265268
• LogD (pH = 7.4): -0.51843953
• Log P: -0.5183349
• 摩尔折射率: 117.4935 cm^3
• 极化性: 37.7106 Å^3
• 极化表面积: 122.89 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: 7
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.82
• 极化表面积: 122.89 Å^2
• 可自由旋转的化学键: 3