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

• ChemBase编号: 169940
• 分子式: C23H32N6O4S
• 平均质量: 488.60298
• 单一同位素质量: 488.22057453
• SMILES: C1CN(CCN1S(=O)(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC)CC
• Canonical SMILES: CCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)S(=O)(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)
• InChIKey: MJEXYQIZUOHDGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 642928-07-2
• PubChem SID: 162264072
• PubChem CID: 24756844

理论计算性质

• Acid pKa: 8.982331
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.91844904
• LogD (pH = 7.4): 1.6710963
• Log P: 1.708398
• 摩尔折射率: 144.6225 cm^3
• 极化性: 50.125225 Å^3
• 极化表面积: 109.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White to Off-White Solid
• 熔点: 192-194°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H615150

A new analogue of Sildenafil.

参考文献

• Koh, H., et al.: Drug Saf., 23, 351 (2000)
• Daraghmeh, N., et al.: J. Pharm. Biomed. Anal., 25, 483 (2000)
• Tseng, M., et al.: J. Food Drug Anal., 10, 112 (2000)
• Gratz, S., et al.: J. Pharm. Biomed. Anal., 36, 525 (2000)