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

• ChemBase编号: 718948
• 分子式: C13H14F3N5O2
• 平均质量: 329.2777696
• 单一同位素质量: 329.10995937
• SMILES: n1c(onc1CCNc1nc(C(F)(F)F)ccn1)C1OCCC1
• Canonical SMILES: FC(c1ccnc(n1)NCCc1noc(n1)C1CCCO1)(F)F
• InChI: InChI=1S/C13H14F3N5O2/c14-13(15,16)9-3-5-17-12(19-9)18-6-4-10-20-11(23-21-10)8-2-1-7-22-8/h3,5,8H,1-2,4,6-7H2,(H,17,18,19)
• InChIKey: VBUROVHRIPYCKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.135971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1835675
• LogD (pH = 7.4): 2.1843302
• Log P: 2.18434
• 摩尔折射率: 76.083 cm^3
• 极化性: 26.764805 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.22
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6