1-(4-ethoxy-3-{1-methyl-3-propyl-7-sulfanylidene-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 171367
• 分子式: C25H34N6O3S
• 平均质量: 498.64086
• 单一同位素质量: 498.24130998
• SMILES: n1c([nH]c2c(c1=S)n(nc2CCC)C)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)CCO
• Canonical SMILES: CCCc1nn(c2c1[nH]c(nc2=S)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)CCO)C
• InChI: InChI=1S/C25H34N6O3S/c1-4-6-19-22-23(29(3)28-19)25(35)27-24(26-22)18-15-17(7-8-21(18)34-5-2)20(33)16-31-11-9-30(10-12-31)13-14-32/h7-8,15,32H,4-6,9-14,16H2,1-3H3,(H,26,27,35)
• InChIKey: GOXVEZHZFNNJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-{1-methyl-3-propyl-7-sulfanylidene-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-ethoxy-3-{1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-5-yl}phenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
• 别名: 5-[2-Ethoxy-5-[2-[4-(2-hydroxyethyl)-1-piperazinyl]acetyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-7-thio-pyrazolo[4,3-d]pyrimidine; 1-[3-(6,7-Dihydro-1-methyl-3-propyl-7-thioxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]-2-[4-(2-hydroxyethyl)-1-piperazinyl]ethanone; Hydroxythio Acetildenafil

登记号

• CAS号: 1159977-47-5
• PubChem SID: 164227277
• PubChem CID: 46781908

理论计算性质

• Acid pKa: 8.55622
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.24799593
• LogD (pH = 7.4): 1.6229762
• Log P: 1.6644237
• 摩尔折射率: 155.6042 cm^3
• 极化性: 54.272144 Å^3
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H963100

A Sildenafil (S435000) analog, is said to enhance male sexual function