5-{2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 130438
• 分子式: C25H34N6O3
• 平均质量: 466.57586
• 单一同位素质量: 466.26923898
• SMILES: CCCc1nn(C)c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCN(CC)CC1
• Canonical SMILES: CCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)C(=O)CN1CCN(CC1)CC
• InChI: InChI=1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)
• InChIKey: RRBRQNALHKQCAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethoxy-5-[2-(4-ethylpiperazin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: acetildenafil
• 别名: Acetildenafil; Acetildenafil; 5-[2-Ethoxy-5-[2-(4-ethyl-1-piperazinyl)acetyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one; Hongdenafil

登记号

• CAS号: 831217-01-7
• PubChem SID: 162224717
• PubChem CID: 29918992
• Chemspider ID: 23976138
• 维基百科标题: Acetildenafil
• Medline Plus: a699015

理论计算性质

• Acid pKa: 7.8652825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.12626411
• LogD (pH = 7.4): 1.5896088
• Log P: 1.5712475
• 摩尔折射率: 146.503 cm^3
• 极化性: 50.06546 Å^3
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White to Pale Yelow Solid
• 熔点: 146-148°C (dec.)

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - A161600

It is a designer drug which acts as a phosphodiesterase inhibitor. It is a structural analogue of Sidenafil (Viagra), which has been detected in numerous different brands of supposedly ”herbal” aphrodisiac products sold to boost libido and alleviate erect

参考文献

• Brock, G., et al.: Drugs Today, 36, 125 (2000)
• Rosen, R., et al.: Am. J. Cardiol., 92, 9 (2000)
• Shimizu-Albergine, M., et al.: J. Neurosci., 23, 6452 (2000)
• Venhuis, B.J., et al.: Forensic Sci. International., 177, 25 (2000)