5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 795168
• 分子式: C11H12F3N5O
• 平均质量: 287.2410896
• 单一同位素质量: 287.09939469
• SMILES: o1c(nnc1C)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNc2nnc(o2)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5O/c1-6-5-8(11(12,13)14)17-9(16-6)3-4-15-10-19-18-7(2)20-10/h5H,3-4H2,1-2H3,(H,15,19)
• InChIKey: WEPCPWHNCICHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.927825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2665036
• LogD (pH = 7.4): 1.2667702
• Log P: 1.2667862
• 摩尔折射率: 66.7716 cm^3
• 极化性: 22.944921 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.48
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5