6,7-dimethoxy-2-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]quinazolin-4-amine

• ChemBase编号: 176765
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c(cc2c(c1)nc(nc2N)N1CCNCC1)OC)OC
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCNCC1
• InChI: InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)
• InChIKey: APKHJGDGWQDBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]quinazolin-4-amine
• IUPAC传统名: 6,7-dimethoxy-2-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]quinazolin-4-amine
• 别名: 6,7-Dimethoxy-2-(1-piperazinyl)-4-quinazolinamine-d8; 2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline-d8; 4-Amino-2-(1-piperazinyl)-6,7-dimethoxyquinazoline-d8; 4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline-d8; 2-Piperazinyl-4-amino-6,7-dimethoxyquinazoline-d8

登记号

• PubChem SID: 164232675
• PubChem CID: 71751686

理论计算性质

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.090294
• LogD (pH = 7.4): -0.21103351
• Log P: 1.1261531
• 摩尔折射率: 81.8708 cm^3
• 极化性: 31.512947 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - P480502

Labelled metabolite of Prazosin.

参考文献

• Bolognesi, M., et al.: J. Med. Chem., 44, 362 (2001)
• Shaw, Y., et al.: J. Med. Chem., 47, 4453 (2001)
• Erve, J., et al.: Drug Metab. Disposition, 35, 908 (2001)
• Cavalli, A., et al.: Bioorg. Med. Chem. Lett., 19, 3031 (2001)