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

• ChemBase编号: 178269
• 分子式: C19H24ClN5O4
• 平均质量: 421.87796
• 单一同位素质量: 421.15168195
• 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/C19H23N5O4.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;/h4,6,9-11H,5,7-8H2,1-3H3,(H,21,25)(H2,20,22,23);1H
• InChIKey: LYASKMMJFCEPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}furan-2-carboxamide hydrochloride
• IUPAC传统名: N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}furan-2-carboxamide hydrochloride
• 别名: N-[3-[(4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]-2-furancarboxamide Hydrochloride; Alfuzosin Impurity A; 2,3,4,5-Tetradehydro Alfuzosin Hydrochloride

登记号

• CAS号: 98902-29-5
• PubChem SID: 164234179
• PubChem CID: 13544735

理论计算性质

• LogD (pH = 7.4): 1.4077168
• Log P: 1.6583251
• 摩尔折射率: 106.4358 cm^3
• 极化性: 40.04015 Å^3
• 极化表面积: 115.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.029591
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.12266214

详细说明

Toronto Research Chemicals - T291430

An impurity of the α1-adrenoceptor antagonist Alfuzosin (A532010) with antihypertensive activity.

参考文献

• Manoury, P.M. et al.: J. Med. Chem., 29, 19 (1986)