3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine

• ChemBase编号: 61216
• 分子式: C14H13ClF3N5
• 平均质量: 343.7347296
• 单一同位素质量: 343.08115778
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cc(ccc1Cl)C(F)(F)F)C
• Canonical SMILES: N=C(Nc1cc(ccc1Cl)C(F)(F)F)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H13ClF3N5/c1-7-5-8(2)21-13(20-7)23-12(19)22-11-6-9(14(16,17)18)3-4-10(11)15/h3-6H,1-2H3,(H3,19,20,21,22,23)
• InChIKey: UDZZAJFIUMYPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• IUPAC传统名: 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• 别名: N-[2-Chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)guanidine

登记号

• MDL号: MFCD01563340
• PubChem SID: 162026957
• PubChem CID: 9567357

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4141772
• LogD (pH = 7.4): 3.6276867
• Log P: 3.6312258
• 摩尔折射率: 95.0966 cm^3
• 极化性: 29.598598 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