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

• ChemBase编号: 166546
• 分子式: C21H28N6O4S
• 平均质量: 460.54982
• 单一同位素质量: 460.18927441
• SMILES: C1NCCN(C1)S(=O)(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28)
• InChIKey: UZTKBZXHEOVDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-ethoxy-5-(piperazine-1-sulfonyl)phenyl]-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 5-[2-ethoxy-5-(piperazine-1-sulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 5-[2-Ethoxy-5-(1-piperazinylsulfonyl)phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one; Desmethylsildenafil; UK 103320; N-Desmethyl Sildenafil

登记号

• CAS号: 139755-82-1
• PubChem SID: 162260679
• PubChem CID: 6426858

理论计算性质

• Acid pKa: 8.988146
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6927012
• LogD (pH = 7.4): 0.76055264
• Log P: 0.8720575
• 摩尔折射率: 134.5792 cm^3
• 极化性: 46.460396 Å^3
• 极化表面积: 117.92 Å^2
• 可自由旋转的化学键: 6
• 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 Solid
• 熔点: 158-160°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D292200

A metabolite of Sildenafil, an orally active selective type 5 cGMP phosphodiesterase inhibitor.

参考文献

• Walker, D; Xenobiotica, 29, 297 (1999)
• Shim, H., et al.: J. Pharm. Biomed. Anal., 30, 527 (1999)
• Kim, J., et al.: J. Pharm. Biomed. Anal., 32, 317 (1999)
• Pelander, A., et al.: J. Anal. Toxicol., 27, 226 (1999)