N-(3-chloro-4-fluorophenyl)-7-(2H3)methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine

• ChemBase编号: 169585
• 分子式: C22H24ClFN4O3
• 平均质量: 446.9023632
• 单一同位素质量: 446.15209655
• SMILES: c1c(c(cc2c1c(ncn2)Nc1cc(c(cc1)F)Cl)OC)OCCCN1CCOCC1
• Canonical SMILES: COc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
• InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-7-(^2H₃)methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-7-(^2H₃)methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
• 别名: N-(3-Chloro-4-fluorophenyl)-7-(methoxy-d3)-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine; Iressa-d3; ZD 1839-d3; Gefitinib-d3

登记号

• PubChem SID: 162263717
• PubChem CID: 44158624

理论计算性质

• Acid pKa: 16.105064
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3489094
• LogD (pH = 7.4): 3.6437926
• Log P: 3.7509537
• 摩尔折射率: 117.5068 cm^3
• 极化性: 45.92128 Å^3
• 极化表面积: 68.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; DMSO; Methanol
• 外观: Off White to Tan Solid
• 熔点: 193-195°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - G304002

Labelled Gefitinib (G304000). Gefitinib is an antineoplastic.

参考文献

• Anderson, N.G., et al.: Int. J. Cancer, 94, 774 (2001)
• Hirata, A., et al.: Cancer Res., 62, 2554 (2001)
• Kris, M.G., et al.: J. Am. Med. Assoc., 290, 2149 (2001)
• Tamura, K., et al.: Expert Opin. Pharmacother., 6, 985 (2001)