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

• ChemBase编号: 61214
• 分子式: C14H16ClN5
• 平均质量: 289.76334
• 单一同位素质量: 289.10942322
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cccc(c1C)Cl)C
• Canonical SMILES: N=C(Nc1cccc(c1C)Cl)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H16ClN5/c1-8-7-9(2)18-14(17-8)20-13(16)19-12-6-4-5-11(15)10(12)3/h4-7H,1-3H3,(H3,16,17,18,19,20)
• InChIKey: QQHOHLSJMFXUEI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19103644
• PubChem SID: 162026955
• PubChem CID: 56760904

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.582014
• LogD (pH = 7.4): 3.246002
• Log P: 3.2667987
• 摩尔折射率: 94.1641 cm^3
• 极化性: 30.139278 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