5-(2-ethoxy-5-{[4-(2H3)methylpiperazin-1-yl]sulfonyl}phenyl)-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 177127
• 分子式: C21H28N6O4S
• 平均质量: 460.54982
• 单一同位素质量: 460.18927441
• SMILES: C1CN(CCN1S(=O)(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)[nH]nc2CCC)OCC)C
• Canonical SMILES: CCCc1n[nH]c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(25-24-16)21(28)23-20(22-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-26(3)10-12-27/h7-8,13H,4-6,9-12H2,1-3H3,(H,24,25)(H,22,23,28)
• InChIKey: ZLJVUHMTFSCAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxy-5-{[4-(^2H₃)methylpiperazin-1-yl]sulfonyl}phenyl)-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 5-{2-ethoxy-5-[4-(^2H₃)methylpiperazin-1-ylsulfonyl]phenyl}-3-propyl-1H,6H-pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 1-[[3-(4,7-Dihydroxy-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl-4-ethoxyphenyl]sulfonyl]-4-(methyl-d3)piperazine; Desmethylsildenafil-d3; Pyrazole N-Demethyl Sildenafil-d3

登记号

• PubChem SID: 164233037
• PubChem CID: 46782814

理论计算性质

• Acid pKa: 8.742143
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.617286
• LogD (pH = 7.4): 1.1932496
• Log P: 1.2279139
• 摩尔折射率: 124.6579 cm^3
• 极化性: 46.537983 Å^3
• 极化表面积: 119.99 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: DMF; DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 233-235°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P842802

A novel labelled pyrazolopyrimidine derivative, useful as cardiovascular agent.

参考文献

• Hucker, H., et al.: Drug Metab. Disp., 1, 721 (1973)
• Brogden, R., et al.: Drugs, 16, 97 (1973)
• Tulshian, D., et al.: J. Med. Chem., 36, 1210 (1973)