4-chloro-6-methyl-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 85362
• 分子式: C12H11ClN2
• 平均质量: 218.68214
• 单一同位素质量: 218.06107604
• SMILES: n1c(nc(cc1Cl)C)c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)c1nc(C)cc(n1)Cl
• InChI: InChI=1S/C12H11ClN2/c1-8-4-3-5-10(6-8)12-14-9(2)7-11(13)15-12/h3-7H,1-2H3
• InChIKey: VRKDKRBNQBEDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-methyl-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 4-chloro-6-methyl-2-(3-methylphenyl)pyrimidine
• 别名: 4-chloro-6-methyl-2-(3-methylphenyl)pyrimidine

登记号

• MDL号: MFCD00238793
• PubChem SID: 162072478
• PubChem CID: 4189212

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9558692
• LogD (pH = 7.4): 3.956181
• Log P: 3.9561849
• 摩尔折射率: 73.6322 cm^3
• 极化性: 24.276884 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true