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

• ChemBase编号: 628205
• 分子式: C17H19F3N6O
• 平均质量: 380.3675696
• 单一同位素质量: 380.15724392
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNCc2nnc(o2)c2ccc(n2C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N6O/c1-10-8-13(17(18,19)20)23-14(22-10)6-7-21-9-15-24-25-16(27-15)12-5-4-11(2)26(12)3/h4-5,8,21H,6-7,9H2,1-3H3
• InChIKey: KQOZDRWJDCSYKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1219636
• LogD (pH = 7.4): 1.6245764
• Log P: 1.8477466
• 摩尔折射率: 105.0231 cm^3
• 极化性: 34.635586 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.71
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6