(3S,4S)-3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 570986
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H]1CS(=O)(=O)C[C@H]1O)CC
• Canonical SMILES: CCc1cc(N[C@@H]2CS(=O)(=O)C[C@H]2O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H20N4O3S/c1-4-10-5-13(16-11-6-22(20,21)7-12(11)19)18-14(15-10)8(2)9(3)17-18/h5,11-12,16,19H,4,6-7H2,1-3H3/t11-,12-/m1/s1
• InChIKey: RKTJGLJYFIPKLT-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.575969
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.21876249
• LogD (pH = 7.4): -0.21847568
• Log P: -0.21847174
• 摩尔折射率: 93.3063 cm^3
• 极化性: 32.160583 Å^3
• 极化表面积: 96.59 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: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -1.86
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 3