N-{2-[2-(trifluoromethyl)phenyl]ethyl}pyrimidin-2-amine

• ChemBase编号: 831877
• 分子式: C13H12F3N3
• 平均质量: 267.2496896
• 单一同位素质量: 267.09833206
• SMILES: C(c1c(CCNc2ncccn2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CCNc1ncccn1)(F)F
• InChI: InChI=1S/C13H12F3N3/c14-13(15,16)11-5-2-1-4-10(11)6-9-19-12-17-7-3-8-18-12/h1-5,7-8H,6,9H2,(H,17,18,19)
• InChIKey: DMFSJCJKOBNRRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.70327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0887895
• LogD (pH = 7.4): 3.0922382
• Log P: 3.0922823
• 摩尔折射率: 68.2034 cm^3
• 极化性: 23.95784 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: 2.98
• LOG S: -4.21
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5