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

• ChemBase编号: 762402
• 分子式: C13H13F3N6O2
• 平均质量: 342.2765296
• 单一同位素质量: 342.10520835
• SMILES: c12c(nc(nc1N(CCc1nc(C(F)(F)F)on1)C)C)oc(n2)C
• Canonical SMILES: Cc1nc2oc(nc2c(n1)N(CCc1noc(n1)C(F)(F)F)C)C
• InChI: InChI=1S/C13H13F3N6O2/c1-6-17-10(9-11(18-6)23-7(2)19-9)22(3)5-4-8-20-12(24-21-8)13(14,15)16/h4-5H2,1-3H3
• InChIKey: KZIQYANBPMFZAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.913051
• LogD (pH = 7.4): 2.9130564
• Log P: 2.9130564
• 摩尔折射率: 78.0369 cm^3
• 极化性: 27.67917 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 0.3
• LOG S: -4.12
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5