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

• ChemBase编号: 61233
• 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)Nc1cccc(c1C)C)C
• Canonical SMILES: N=C(Nc1cccc(c1C)C)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H19N5/c1-9-6-5-7-13(12(9)4)19-14(16)20-15-17-10(2)8-11(3)18-15/h5-8H,1-4H3,(H3,16,17,18,19,20)
• InChIKey: HFOKJZVPXJPGRG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01563512
• PubChem SID: 162026974
• PubChem CID: 9594035

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.111757
• LogD (pH = 7.4): 3.1196342
• Log P: 3.1761754
• 摩尔折射率: 94.4005 cm^3
• 极化性: 30.029379 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