benzyl 2-(2-amino-5,6-dichloro-3,4-dihydroquinazolin-3-yl)acetate hydrobromide

• ChemBase编号: 160003
• 分子式: C17H16BrCl2N3O2
• 平均质量: 445.13784
• 单一同位素质量: 442.98029413
• SMILES: c1c(c(c2c(c1)N=C(N(C2)CC(=O)OCc1ccccc1)N)Cl)Cl.Br
• Canonical SMILES: O=C(CN1Cc2c(N=C1N)ccc(c2Cl)Cl)OCc1ccccc1.Br
• InChI: InChI=1S/C17H15Cl2N3O2.BrH/c18-13-6-7-14-12(16(13)19)8-22(17(20)21-14)9-15(23)24-10-11-4-2-1-3-5-11;/h1-7H,8-10H2,(H2,20,21);1H
• InChIKey: XPRYDDIOBQJWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-(2-amino-5,6-dichloro-3,4-dihydroquinazolin-3-yl)acetate hydrobromide
• IUPAC传统名: benzyl 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetate hydrobromide
• 别名: 2-Amino-5,6-dichloro-3(4H)-quinazoline Acetic Acid Benzyl Ester Hydrobromide

登记号

• PubChem SID: 162254138
• PubChem CID: 71313196

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8815024
• LogD (pH = 7.4): 2.1490498
• Log P: 3.292844
• 摩尔折射率: 95.8322 cm^3
• 极化性: 35.953854 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Solid

详细说明

Toronto Research Chemicals - A604760

Anagrelide Impurity B derivative. Quinazolines derivative, attractive targets due to their many biological activities ranging from anticonvulsant and antibacterial to antidiabetic.

参考文献

• Molamas, M.S., et al.: J. Med. Chem., 34, 1492 (1991)
• Brogden, R.N., et al.: Drugs, 47, 809 (1991)
• Brase, S., et al.: Bioorg. Med. Chem. Lett., 10, 2415 (2002)