5-(5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidine-7-thione

• ChemBase编号: 129648
• 分子式: C23H32N6O3S2
• 平均质量: 504.66858
• 单一同位素质量: 504.19773091
• SMILES: CCCc1c2c(c(=S)nc([nH]2)c2cc(ccc2OCC)S(=O)(=O)N2C[C@H](N[C@H](C2)C)C)n(n1)C
• Canonical SMILES: CCCc1nn(c2c1[nH]c(nc2=S)c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@@H](C1)C)C
• InChI: InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+
• InChIKey: SCLUKEPFXXPARW-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonyl}-2-ethoxyphenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidine-7-thione
• IUPAC传统名: sulfoaildenafil
• 别名: Thioaildenafil; Thiomethisosildenafil; Sulfoaildenafil; (3R,5S)-rel-1-[[3-(4,7-Dihydro-1-methyl-3-propyl-7-thioxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-3,5-dimethyl-piperazine; Sulfoaildenafil; Thioaildenafil

登记号

• CAS号: 856190-47-1
• PubChem SID: 162223937
• PubChem CID: 56841591
• 维基百科标题: Sulfoaildenafil

理论计算性质

• Acid pKa: 8.423087
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.73511237
• LogD (pH = 7.4): 2.2504532
• Log P: 2.3347619
• 摩尔折射率: 150.9743 cm^3
• 极化性: 53.67332 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Yellow Solid
• 熔点: 182-185°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T344365

A new Sildenafil (S435000) analogue.

参考文献

• Balayssac, S., et al.: J. Pharm. Biomed. Anal., 50, 602 (2009)