N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(2H3)methylamino]propyl}oxolane-2-carboxamide hydrochloride

• ChemBase编号: 159649
• 分子式: C19H28ClN5O4
• 平均质量: 425.90972
• 单一同位素质量: 425.18298208
• SMILES: c1c(c(cc2c1nc(nc2N)N(CCCNC(=O)C1OCCC1)C)OC)OC.Cl
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N(CCCNC(=O)C1CCCO1)C.Cl
• InChI: InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H
• InChIKey: YTNKWDJILNVLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(^2H₃)methylamino]propyl}oxolane-2-carboxamide hydrochloride
• IUPAC传统名: N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(^2H₃)methylamino]propyl}oxolane-2-carboxamide hydrochloride
• 别名: N-[3-[(4-Amino-6,7-dimethoxy-2-quinazolynyl)(methyl-d3)amino]propyl]tetrahydro-2-furancarboxamide; Alfoten-d3; SL 77-499-10-d3; SL 77499-10-d3; Urion-d3; Uroxatral-d3; Xatral-d3; Alfuzosin-d3 Hydrochloride

登记号

• PubChem SID: 162253784
• PubChem CID: 46780109

理论计算性质

• Acid pKa: 14.639695
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.34812674
• LogD (pH = 7.4): 0.936928
• Log P: 1.1875362
• 摩尔折射率: 107.1141 cm^3
• 极化性: 41.115704 Å^3
• 极化表面积: 111.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 227-229°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A532002

Labelled Alfuzosin (A532000), an α1- adrenoceptor antagonist structurally similar to Prozosin. Antihypertensive. Used in treatment of benign prostatic hypertrophy.

参考文献

• Ramage, A.G., et al.: Eur. J. Pharmacol., 129, 307 (1986)
• Deering, A.H.,: Brit. J. Clin. Pharmacol., 25, 417 (1986)
• Priolo, L.D., et al.: Eur. J. Clin. Pharmacol., 35, 25 (1986)