ethyl 4-methyl-2-[(4-methylphenyl)amino]pyrimidine-5-carboxylate

• ChemBase编号: 61046
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c(nc(nc1)Nc1ccc(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C)Nc1ccc(cc1)C
• InChI: InChI=1S/C15H17N3O2/c1-4-20-14(19)13-9-16-15(17-11(13)3)18-12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,16,17,18)
• InChIKey: ZSZZZGVPWPPYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-[(4-methylphenyl)amino]pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-[(4-methylphenyl)amino]pyrimidine-5-carboxylate
• 别名: Ethyl 4-methyl-2-[(4-methylphenyl)amino]-pyrimidine-5-carboxylate

登记号

• MDL号: MFCD08131923
• PubChem SID: 162026787
• PubChem CID: 17121377

理论计算性质

• Acid pKa: 12.9394245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1734843
• LogD (pH = 7.4): 3.173522
• Log P: 3.1735237
• 摩尔折射率: 77.5611 cm^3
• 极化性: 29.065655 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 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