N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

• ChemBase编号: 173682
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)C)C#C)OCCOC)OCCOC
• Canonical SMILES: COCCOc1cc2c(ncnc2cc1OCCOC)Nc1ccc(c(c1)C#C)C
• InChI: InChI=1S/C23H25N3O4/c1-5-17-12-18(7-6-16(17)2)26-23-19-13-21(29-10-8-27-3)22(30-11-9-28-4)14-20(19)24-15-25-23/h1,6-7,12-15H,8-11H2,2-4H3,(H,24,25,26)
• InChIKey: PENVNSXCNXIPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
• IUPAC传统名: N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
• 别名: N-[(3-Ethynyl-4-methyl)phenyl]-6,7-bis(2-methoxyethoxy)-4-quinazolinamine Hydrochloride; OSI-597; 4-Methyl Erlotinib Hydrochloride

登记号

• PubChem SID: 164229592
• PubChem CID: 71750333

理论计算性质

• Acid pKa: 16.53895
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6646113
• LogD (pH = 7.4): 3.7137442
• Log P: 3.7144089
• 摩尔折射率: 112.8271 cm^3
• 极化性: 44.898968 Å^3
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M304630

Erlotinib (E625000) derivative as internal standard for HPLC.