3-(3-chloro-2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine

• ChemBase编号: 61240
• 分子式: C15H18ClN5O2
• 平均质量: 335.78872
• 单一同位素质量: 335.11490252
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cc(cc(c1OC)Cl)OC)C
• Canonical SMILES: COc1c(NC(=N)Nc2nc(C)cc(n2)C)cc(cc1Cl)OC
• InChI: InChI=1S/C15H18ClN5O2/c1-8-5-9(2)19-15(18-8)21-14(17)20-12-7-10(22-3)6-11(16)13(12)23-4/h5-7H,1-4H3,(H3,17,18,19,20,21)
• InChIKey: JQPWILQMTWJJBR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19103646
• PubChem SID: 162026981
• PubChem CID: 56760905

理论计算性质

• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.2887998
• LogD (pH = 7.4): 2.435795
• Log P: 2.4380348
• 摩尔折射率: 102.0493 cm^3
• 极化性: 33.4832 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4
• 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