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

• ChemBase编号: 178582
• 分子式: C22H30N6O3S2
• 平均质量: 490.642
• 单一同位素质量: 490.18208085
• SMILES: C1CN(CCN1S(=O)(=O)c1ccc(c(c1)c1nc2c(c(=S)[nH]1)n(nc2CCC)C)OCC)C
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=S)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C22H30N6O3S2/c1-5-7-17-19-20(27(4)25-17)22(32)24-21(23-19)16-14-15(8-9-18(16)31-6-2)33(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,32)
• InChIKey: LJUBVCQVNMLSTQ-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)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-7-thione
• IUPAC传统名: 5-{2-ethoxy-5-[4-(^2H₃)methylpiperazin-1-ylsulfonyl]phenyl}-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidine-7-thione
• 别名: 5-[2-Ethoxy-5-[(4-(methyl-d3)-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidine-7-thione; 1-[[3-(4,7-Dihydro-1-methyl-3-propyl-7-thioxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-4-(methyl-d3)piperazine; Thiosildenafil-d3

登记号

• PubChem SID: 164234492
• PubChem CID: 46783072

理论计算性质

• Acid pKa: 11.5054655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6300739
• LogD (pH = 7.4): 2.2248564
• Log P: 2.2414596
• 摩尔折射率: 147.8648 cm^3
• 极化性: 51.61684 Å^3
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T371502

An analog of labelled Sildenafil; a novel pyrazolopyrimidinethiones as PDE5 inhibitor.

参考文献

• DeBono, R., et al.: Pharm. Technol., 26, 72 (2002)
• Blok-Tip, L., et al.: Food Addit. Contam., 21, 737 (2002)
• Liang, Q., et al.: J. Pharm. Biomed. Anal., 40, 305 (2002)