methyl({[5-(trifluoromethyl)pyrazin-2-yl]methyl})amine

• ChemBase编号: 813790
• 分子式: C7H8F3N3
• 平均质量: 191.1537296
• 单一同位素质量: 191.06703193
• SMILES: C(NC)c1cnc(cn1)C(F)(F)F
• Canonical SMILES: CNCc1ncc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H8F3N3/c1-11-2-5-3-13-6(4-12-5)7(8,9)10/h3-4,11H,2H2,1H3
• InChIKey: NFTBAFAEFXIESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(trifluoromethyl)pyrazin-2-yl]methyl})amine
• IUPAC传统名: methyl({[5-(trifluoromethyl)pyrazin-2-yl]methyl})amine
• 别名: N-methyl-1-(5-(trifluoromethyl)pyrazin-2-yl)methanamine

登记号

• CAS号: 1060812-72-7

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.987182
• LogD (pH = 7.4): -0.25446656
• Log P: 0.4414205
• 摩尔折射率: 40.0717 cm^3
• 极化性: 15.017327 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%