1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]guanidine

• ChemBase编号: 61238
• 分子式: C14H14F3N5
• 平均质量: 309.2896696
• 单一同位素质量: 309.12013013
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cc(ccc1)C(F)(F)F)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N5/c1-8-6-9(2)20-13(19-8)22-12(18)21-11-5-3-4-10(7-11)14(15,16)17/h3-7H,1-2H3,(H3,18,19,20,21,22)
• InChIKey: XSCWWXRTVRDOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]guanidine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(trifluoromethyl)phenyl]guanidine
• 别名: N-(4,6-Dimethylpyrimidin-2-yl)-N'-[3-(trifluoromethyl)phenyl]guanidine

登记号

• MDL号: MFCD01543003
• PubChem SID: 162026979
• PubChem CID: 5726564

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3294492
• LogD (pH = 7.4): 3.0055985
• Log P: 3.0271811
• 摩尔折射率: 90.2918 cm^3
• 极化性: 27.626076 Å^3
• 极化表面积: 73.69 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