2-hydroxy-2-methylpropyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)(2H8)piperazine-1-carboxylate hydrochloride

• ChemBase编号: 179157
• 分子式: C20H30ClN5O6
• 平均质量: 471.9351
• 单一同位素质量: 471.18846139
• SMILES: c1(c(cc2c(c1OC)nc(nc2N)N1CCN(CC1)C(=O)OCC(O)(C)C)OC)OC.Cl
• Canonical SMILES: COc1c(OC)c(OC)cc2c1nc(nc2N)N1CCN(CC1)C(=O)OCC(O)(C)C.Cl
• InChI: InChI=1S/C20H29N5O6.ClH/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5;/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23);1H
• InChIKey: KJZWJYNJYOFTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-methylpropyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)(^2H₈)piperazine-1-carboxylate hydrochloride
• IUPAC传统名: 2-hydroxy-2-methylpropyl 4-(4-amino-6,7,8-trimethoxyquinazolin-2-yl)(^2H₈)piperazine-1-carboxylate hydrochloride
• 别名: 4-(4-Amino-6,7,8-trimethoxy-2-quinazolinyl)-1-(piperazine-d8)carboxylic Acid 2-Hydroxy-2-methylpropyl Ester Hydrochloride; Trimazosin-d8 Hydrochloride

登记号

• PubChem SID: 164235067
• PubChem CID: 71752796

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 14.585076
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.60801405
• LogD (pH = 7.4): 1.1883547
• Log P: 1.204765
• 摩尔折射率: 114.8728 cm^3
• 极化性: 44.31209 Å^3
• 极化表面积: 132.5 Å^2
• 可自由旋转的化学键: 7

详细说明

Toronto Research Chemicals - T795517

Labelled Trimazosin (T795515). Trimazosin is useful in therapy as potent antihypertensive agents.

参考文献

• Andrews, C., et al.: Pharm. Res., 17, 639 (2000)
• Davis, A., et al.: Curr. Opin. Chem. Biol., 8, 378 (2000)
• Votano, J., et al.: J. Med. Chem., 49, 7169 (2000)