4-{[6-(4-carbamimidoylphenoxy)hexyl]oxy}benzene-1-carboximidamide

• ChemBase编号: 3454
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(ccc(cc1)OCCCCCCOc1ccc(cc1)C(=N)N)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)
• InChIKey: OQLKNTOKMBVBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(4-carbamimidoylphenoxy)hexyl]oxy}benzene-1-carboximidamide
• IUPAC传统名: hexamidine
• 别名: 4,4'[1,6-Hexanediylbis(Oxy)]Bisbenzenecarboximidamide; 4,4'-[1,6-Hexanediylbis(oxy)]bisbenzenecarboximidamide Hydrochloride; 1,6-Bis(4-amidinophenoxy)hexane; 4,4-Diamidino-1,6-diphenoxyhexane Hydrochloride; 4,4'-(Hexamethylenedioxy)dibenzamidine Hydrochloride; Desmodine Hydrochloride; Hexamidine Dihydrochloride; 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzamidine; Hexamidine

登记号

• CAS号: 3811-75-4; 50357-46-5
• PubChem SID: 46505102; 160966893
• PubChem CID: 65130
• ATC码: R01AX07; S01AX08; S03AA05; D08AC04; R02AA18
• CHEMBL: 25105
• Chemspider ID: 58639
• DrugBank ID: DB03808
• 维基百科标题: Hexamidine

理论计算性质

JChem

• LogD (pH = 7.4): -2.0555024
• Log P: 2.767021
• 摩尔折射率: 125.1304 cm^3
• 极化性: 39.707184 Å^3
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0637906

ALOGPS 2.1

• Log P: 1.77
• LOG S: -4.4
• 溶解度: 1.42e-02 g/l

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 250-254°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

DrugBank - DB03808

Drug information: experimental

Toronto Research Chemicals - H294205

An amidine compound use in the treatment of amyloid-related diseases; also use as preservative in cosmetics. Antiseptic.

参考文献

• Taylor, P., et al.: J. Pharmaceut. Sci., 72, 1477 (1983)
• Granel, F., et al.: Clin. Infect. Diseases, 23, 839 (1983)
• Bailly, C., et al.: Biochem. J., 323, 23 (1983)
• Enyedy, I., et al.: J. Med. Chem., 44, 1349 (1983)