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

• ChemBase编号: 469404
• 分子式: C15H16N6O3S
• 平均质量: 360.39094
• 单一同位素质量: 360.1004594
• SMILES: S1(=O)(=O)C[C@@H](Nc2c3c(nc(n2)c2ccncc2)n(nc3)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C15H16N6O3S/c1-21-15-10(6-17-21)14(18-11-7-25(23,24)8-12(11)22)19-13(20-15)9-2-4-16-5-3-9/h2-6,11-12,22H,7-8H2,1H3,(H,18,19,20)/t11-,12-/m1/s1
• InChIKey: CTVIJFSVSCNQQA-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -2.3
• LOG S: -1.17
• 极化表面积: 122.89 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 2

JChem

• 摩尔折射率: 112.902 cm^3
• 极化性: 35.95329 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
• Acid pKa: 13.575663
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.7210937
• LogD (pH = 7.4): -0.71908873
• Log P: -0.7190628