(3S,4S)-3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 665941
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)Nc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C15H18N4O3S/c1-9-3-4-11(10(2)17-9)12-5-6-16-15(18-12)19-13-7-23(21,22)8-14(13)20/h3-6,13-14,20H,7-8H2,1-2H3,(H,16,18,19)/t13-,14-/m1/s1
• InChIKey: QQTFBXSMVRNNEB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.554909
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1184632
• LogD (pH = 7.4): -0.64210564
• Log P: -0.6307679
• 摩尔折射率: 85.8869 cm^3
• 极化性: 34.70682 Å^3
• 极化表面积: 105.07 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: 2
• Log P: -0.1
• LOG S: -1.55
• 极化表面积: 105.07 Å^2
• 可自由旋转的化学键: 3