N-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-amine

• ChemBase编号: 642934
• 分子式: C13H11F4N3
• 平均质量: 285.2401528
• 单一同位素质量: 285.08891025
• SMILES: c1(c(c(c2nc(ccn2)NCC)ccc1)F)C(F)(F)F
• Canonical SMILES: CCNc1ccnc(n1)c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C13H11F4N3/c1-2-18-10-6-7-19-12(20-10)8-4-3-5-9(11(8)14)13(15,16)17/h3-7H,2H2,1H3,(H,18,19,20)
• InChIKey: HCPRROJFNZRHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
• 别名: N-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.905784
• LogD (pH = 7.4): 3.9554563
• Log P: 3.9561286
• 摩尔折射率: 79.5794 cm^3
• 极化性: 24.466312 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.78
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4