ethyl 4-amino-2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase编号: 65749
• 分子式: C8H11N3O2S
• 平均质量: 213.25684
• 单一同位素质量: 213.05719761
• SMILES: n1c(nc(c(c1)C(=O)OCC)N)SC
• Canonical SMILES: CCOC(=O)c1cnc(nc1N)SC
• InChI: InChI=1S/C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)
• InChIKey: QINRQIZOBCQKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-amino-2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-amino-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: Ethyl 4-amino-2-(methylthio)-pyrimidine-5-carboxylate; 4-Amino-2-(methylsulphanyl)pyrimidine-5-carboxylic acid ethyl ester; Ethyl 4-amino-2-(methylthio)pyrimidine-5-carboxylate; Ethyl 4-amino-2-(methylthio)pyrimidine-5-carboxylate; Ethyl 4-amino-2-methylsulfanyl-5-pyrimidinecarboxylate; NSC 9310; 4-Amino-2-(methylthio)-5-pyrimidinecarboxylic Acid Ethyl Ester

登记号

• CAS号: 776-53-4
• MDL号: MFCD00090781
• PubChem SID: 162031488
• PubChem CID: 222666

理论计算性质

• Acid pKa: 17.35398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1122632
• LogD (pH = 7.4): 2.1322932
• Log P: 2.132555
• 摩尔折射率: 57.215 cm^3
• 极化性: 20.9153 Å^3
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 134 - 136°C
• 疏水性(logP): 2.19

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%; 98%

详细说明

Toronto Research Chemicals - A618240

Used for preparation of pyrimidopyrimidines as protein kinase inhibitors.

参考文献

• Schow, S., et al.: Bioorg. Med. Chem. Lett., 7, 2697 (1997)
• Zaharevitz, D., et al.: Cancer Res., 59, 2566 (1997)
• Dreyer, M., et al.: J. Med. Chem., 44, 524 (1997)