3-(3,4-dimethylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine

• ChemBase编号: 61205
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccc(c(c1)C)C)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H19N5/c1-9-5-6-13(7-10(9)2)19-14(16)20-15-17-11(3)8-12(4)18-15/h5-8H,1-4H3,(H3,16,17,18,19,20)
• InChIKey: RQIFZSAFENSWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• IUPAC传统名: 3-(3,4-dimethylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• 别名: N-(3,4-Dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)guanidine

登记号

• MDL号: MFCD01542996
• PubChem SID: 162026946
• PubChem CID: 5726590

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.178913
• LogD (pH = 7.4): 3.1283257
• Log P: 3.1761754
• 摩尔折射率: 94.4005 cm^3
• 极化性: 30.028461 Å^3
• 极化表面积: 73.69 Å^2
• 可自由旋转的化学键: 2
• 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