5,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 860150
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12c(sc(c2C)C)ncnc1N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H20N4O2S/c1-9-4-13(23-21-9)5-12-6-22-7-14(12)20-16-15-10(2)11(3)24-17(15)19-8-18-16/h4,8,12,14H,5-7H2,1-3H3,(H,18,19,20)/t12-,14+/m1/s1
• InChIKey: GYDATTUZIRSHNC-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.908964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7303462
• LogD (pH = 7.4): 2.7385662
• Log P: 2.738672
• 摩尔折射率: 95.4073 cm^3
• 极化性: 35.17851 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.09
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4