2-{4-[(1S,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carbonyl](2H8)piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine

• ChemBase编号: 176873
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(c(cc2c(c1)nc(nc2N)N1CCN(CC1)C(=O)C1=C[C@H]2C=C[C@@H]1CC2)OC)OC
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1=C[C@@H]2CC[C@H]1C=C2
• InChI: InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)/t14-,15+/m0/s1
• InChIKey: MXXRJJCMLRPJOF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carbonyl](^2H₈)piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine
• IUPAC传统名: 2-{4-[(1S,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carbonyl](^2H₈)piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine
• 别名: 1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-bicyclo[2.2.2]octa-2,5-dienyl-carbonyl)-(piperazine-d8); SZL-49-d8; Prazobind-d8

登记号

• CAS号: 1189701-23-2
• PubChem SID: 164232783
• PubChem CID: 71751742

理论计算性质

• LogD (pH = 5.5): 0.9421417
• LogD (pH = 7.4): 2.2229514
• Log P: 2.448376
• 摩尔折射率: 121.9264 cm^3
• 极化性: 45.830505 Å^3
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Ethanol; Methanol
• 外观: Off-White Solid
• 熔点: 242-245°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P702152

α1-Adrenoceptor alkylating reagent. A labelled Prazosin analog. An antihypertensive.

参考文献

• Piascik, M.T., et al.: J. Pharmacol. Exp. Ther., 251, 878 (1989)
• Pitha, J., et al.: J. Med. Chem., 32, 96 (1989)
• Mante, S., et al.: Eur. J. Pharmacol., 208, 113 (1989)