2-[(4-{[3-ethynyl(2H4)phenyl]amino}-7-(2-methoxyethoxy)quinazolin-6-yl)oxy]ethan-1-ol

• ChemBase编号: 175945
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1c(c(cc2c1c(ncn2)Nc1cc(ccc1)C#C)OCCOC)OCCO
• Canonical SMILES: OCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C
• InChI: InChI=1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(27-8-7-25)20(28-10-9-26-2)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)
• InChIKey: KOQIAZNBAWFSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{[3-ethynyl(^2H₄)phenyl]amino}-7-(2-methoxyethoxy)quinazolin-6-yl)oxy]ethan-1-ol
• IUPAC传统名: 2-[(4-{[3-ethynyl(^2H₄)phenyl]amino}-7-(2-methoxyethoxy)quinazolin-6-yl)oxy]ethanol
• 别名: 2-[[4-[(3-Ethynylphenyl-d4)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]ethanol; CP 373420-d4; OSI-420-d4, Free Base (Desmethyl Erlotinib-d4)

登记号

• CAS号: 1216420-11-9
• PubChem SID: 164231855
• PubChem CID: 57369372

理论计算性质

• Acid pKa: 15.0642395
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5085027
• LogD (pH = 7.4): 2.5572023
• Log P: 2.557861
• 摩尔折射率: 103.0347 cm^3
• 极化性: 41.2392 Å^3
• 极化表面积: 85.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Light Beige Solid
• 熔点: 145-149°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - O702252

A labelled metabolite of Erlotinib (E625000), an anti cancer agent.

参考文献

• Rusch, V., et al.: Cancer Res., 53, 2379 (1993)
• Fontanini, G., et al.: Clin. Cancer Res., 4, 241 (1993)
• Comis, R., et al.: Oncologist, 10, 467 (1993)
• Ling, J., et al.: Drug Metab. Dispos., 34, 420 (1993)