N-(2,5-dimethyl-1H-pyrrol-1-yl)-N-methyl-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 96470
• 分子式: C13H14F3N3
• 平均质量: 269.2655696
• 单一同位素质量: 269.11398212
• SMILES: n1(N(c2ccc(cn2)C(F)(F)F)C)c(ccc1C)C
• Canonical SMILES: Cc1ccc(n1N(c1ccc(cn1)C(F)(F)F)C)C
• InChI: InChI=1S/C13H14F3N3/c1-9-4-5-10(2)19(9)18(3)12-7-6-11(8-17-12)13(14,15)16/h4-8H,1-3H3
• InChIKey: JHTVHEGJACFVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethyl-1H-pyrrol-1-yl)-N-methyl-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-(trifluoromethyl)pyridin-2-amine
• 别名: N2-(2,5-dimethyl-1H-pyrrol-1-yl)-N2-methyl-5-(trifluoromethyl)pyridin-2-amine

登记号

• MDL号: MFCD00209085
• PubChem SID: 162083119
• PubChem CID: 2781557

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1287148
• LogD (pH = 7.4): 3.186098
• Log P: 3.186882
• 摩尔折射率: 80.1431 cm^3
• 极化性: 24.308964 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true