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

• ChemBase编号: 171368
• 分子式: C23H32N6O4S2
• 平均质量: 520.66798
• 单一同位素质量: 520.19264553
• SMILES: C1CN(CCN1S(=O)(=O)c1ccc(c(c1)c1nc2c(c(=S)[nH]1)n(nc2CCC)C)OCC)CCO
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=S)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)CCO)C
• InChI: InChI=1S/C23H32N6O4S2/c1-4-6-18-20-21(27(3)26-18)23(34)25-22(24-20)17-15-16(7-8-19(17)33-5-2)35(31,32)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,34)
• InChIKey: XZVSAQIQEGFWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxy-5-{[4-(2-hydroxyethyl)piperazin-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-(2-hydroxyethyl)piperazin-1-ylsulfonyl]phenyl}-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidine-7-thione
• 别名: 5-[2-Ethoxy-5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidine-7-thione; 4-[[3-(4,7-Dihydro-1-methyl-3-propyl-7-thioxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-1-piperazineethanol; Hydroxythiohomo Sildenafil

登记号

• CAS号: 479073-82-0
• PubChem SID: 164227278
• PubChem CID: 9936526

理论计算性质

• Acid pKa: 11.505429
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0527631
• LogD (pH = 7.4): 1.53971
• Log P: 1.5513575
• 摩尔折射率: 154.1571 cm^3
• 极化性: 54.095955 Å^3
• 极化表面积: 112.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 174-177°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H963150

Sildenafil thiono analog, a novel pyrazolopyrimidinethione with PDE5 inhibiting properties.