5-methylidene-2-(trifluoromethyl)-4,5-dihydropyrimidin-4-imine

• ChemBase编号: 2597
• 分子式: C6H4F3N3
• 平均质量: 175.1112696
• 单一同位素质量: 175.0357318
• SMILES: FC(F)(F)C1=NC(=N)C(=C)C=N1
• Canonical SMILES: C=C1C=NC(=NC1=N)C(F)(F)F
• InChI: InChI=1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2
• InChIKey: YKFRUALXTUDSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methylidene-2-(trifluoromethyl)-4,5-dihydropyrimidin-4-imine
• IUPAC传统名: 5-methylidene-2-(trifluoromethyl)pyrimidin-4-imine
• 别名: 4-Imino-5-Methidyl-2-Trifluoromethylpyrimidine

登记号

• PubChem SID: 46507639; 160966046
• PubChem CID: 4635111

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5571811
• LogD (pH = 7.4): 0.5607967
• Log P: 0.560843
• 摩尔折射率: 46.5248 cm^3
• 极化性: 12.568253 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.56
• LOG S: -3.85
• 溶解度: 2.45e-02 g/l

详细说明

DrugBank - DB02885

Drug information: experimental