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

• ChemBase编号: 574950
• 分子式: C13H14F3N5O
• 平均质量: 313.2783696
• 单一同位素质量: 313.11504475
• SMILES: o1c(nnc1NCc1nc(C(F)(F)F)cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(CNc2nnc(o2)C2CCC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O/c1-7-5-9(13(14,15)16)19-10(18-7)6-17-12-21-20-11(22-12)8-3-2-4-8/h5,8H,2-4,6H2,1H3,(H,17,21)
• InChIKey: SDBLYWLITYDZLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.822834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2112422
• LogD (pH = 7.4): 2.1959088
• Log P: 2.2114422
• 摩尔折射率: 74.0724 cm^3
• 极化性: 25.909864 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: 1.83
• LOG S: -3.09
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5