(3R,4S)-4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(ethyl)amino)oxolan-3-ol

• ChemBase编号: 438881
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 282.11504684
• SMILES: c12nc(sc1c(nn2C)C)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H18N4O2S/c1-4-16(8-5-18-6-9(8)17)12-13-11-10(19-12)7(2)14-15(11)3/h8-9,17H,4-6H2,1-3H3/t8-,9-/m0/s1
• InChIKey: DLQCUUOTINLPMA-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(ethyl)amino)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}(ethyl)amino)oxolan-3-ol
• 别名: (3R*,4S*)-4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)(ethyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.727332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0436611
• LogD (pH = 7.4): 1.0437471
• Log P: 1.0437484
• 摩尔折射率: 84.1834 cm^3
• 极化性: 28.12222 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.91
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3