1-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]guanidine

• ChemBase编号: 60894
• 分子式: C13H12F3N5O
• 平均质量: 311.2624896
• 单一同位素质量: 311.09939469
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: N=C(Nc1nc(=O)cc([nH]1)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N5O/c1-7-5-10(22)20-12(18-7)21-11(17)19-9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H4,17,18,19,20,21,22)
• InChIKey: QSNIXWSCVYGZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]guanidine
• IUPAC传统名: 1-(4-methyl-6-oxo-3H-pyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]guanidine
• 别名: N-(6-Methyl-4-oxo-1,4-dihydropyrimidin-2-yl)-N'-[3-(trifluoromethyl)phenyl]guanidine

登记号

• MDL号: MFCD19103552
• PubChem SID: 162026635
• PubChem CID: 9603244

理论计算性质

• Acid pKa: 8.892725
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.34507772
• LogD (pH = 7.4): 0.97684073
• Log P: 1.4762686
• 摩尔折射率: 86.7889 cm^3
• 极化性: 26.576105 Å^3
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false