2,5-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 701781
• 分子式: C10H11F3N4OS
• 平均质量: 292.2807496
• 单一同位素质量: 292.06056665
• SMILES: c12c(nc(nc2NCCSC(F)(F)F)C)oc(n1)C
• Canonical SMILES: FC(SCCNc1nc(C)nc2c1nc(o2)C)(F)F
• InChI: InChI=1S/C10H11F3N4OS/c1-5-15-8(14-3-4-19-10(11,12)13)7-9(16-5)18-6(2)17-7/h3-4H2,1-2H3,(H,14,15,16)
• InChIKey: MKLXTGOBFSKTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-{2-[(trifluoromethyl)thio]ethyl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.33203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0080793
• LogD (pH = 7.4): 3.0080872
• Log P: 3.0080874
• 摩尔折射率: 66.2649 cm^3
• 极化性: 24.153852 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5