6-(2,6-dichlorophenyl)-8-methyl-2-(methylsulfanyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-imine

• ChemBase编号: 167139
• 分子式: C15H12Cl2N4S
• 平均质量: 351.25358
• 单一同位素质量: 350.01597276
• SMILES: c1(ncc2c(n1)n(c(=N)c(c2)c1c(cccc1Cl)Cl)C)SC
• Canonical SMILES: CSc1ncc2c(n1)n(C)c(=N)c(c2)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H12Cl2N4S/c1-21-13(18)9(12-10(16)4-3-5-11(12)17)6-8-7-19-15(22-2)20-14(8)21/h3-7,18H,1-2H3
• InChIKey: DTGQGHKWGPQNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dichlorophenyl)-8-methyl-2-(methylsulfanyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-imine
• IUPAC传统名: 6-(2,6-dichlorophenyl)-8-methyl-2-(methylsulfanyl)pyrido[2,3-d]pyrimidin-7-imine
• 别名: 6-(2,6-Dichlorophenyl)-8-methyl-2-(methylthio)pyrido[2,3-d]pyrimidin-7(8H)-imine

登记号

• CAS号: 185039-29-6
• PubChem SID: 162261272
• PubChem CID: 10807827

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4298124
• LogD (pH = 7.4): 4.4847856
• Log P: 4.485531
• 摩尔折射率: 105.7304 cm^3
• 极化性: 35.21899 Å^3
• 极化表面积: 52.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Red Solid

详细说明

Toronto Research Chemicals - D435765

An intermediate in the preparation of antitumor agents and tyrosine kinase inhibitors

参考文献

• Majesky, M., et al.: J. Cell. Biol., 111, 2149 (1990)
• Claesson-Welsh, L., et al.: J. Biol. Chem., 269, 32023 (1990)
• Showalter, H., et al.: Pharmacol. Ther., 76, 55 (1990)
• Klutchko, S., et al.: J. Med. Chem., 41, 3276 (1990)