N-[2-(thiophen-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 846846
• 分子式: C11H10F3N3S
• 平均质量: 273.2774096
• 单一同位素质量: 273.054753
• SMILES: n1c(C(F)(F)F)nccc1NCCc1sccc1
• Canonical SMILES: FC(c1nccc(n1)NCCc1cccs1)(F)F
• InChI: InChI=1S/C11H10F3N3S/c12-11(13,14)10-16-6-4-9(17-10)15-5-3-8-2-1-7-18-8/h1-2,4,6-7H,3,5H2,(H,15,16,17)
• InChIKey: SQDLBZLYZOVOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(thiophen-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(thiophen-2-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-[2-(2-thienyl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.748774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7136002
• LogD (pH = 7.4): 3.713657
• Log P: 3.7136576
• 摩尔折射率: 65.2321 cm^3
• 极化性: 22.777412 Å^3
• 极化表面积: 37.81 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: 2
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5