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

• ChemBase编号: 177761
• 分子式: C38H46N10O8S2
• 平均质量: 834.96404
• 单一同位素质量: 834.29415048
• SMILES: C1N(CCN(C1)S(=O)(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC)S(=O)(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)n(C)nc2CCC)OCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc(c(c1)c1nc2c(CCC)nn(c2c(=O)[nH]1)C)OCC)C
• InChI: InChI=1S/C38H46N10O8S2/c1-7-11-27-31-33(45(5)43-27)37(49)41-35(39-31)25-21-23(13-15-29(25)55-9-3)57(51,52)47-17-19-48(20-18-47)58(53,54)24-14-16-30(56-10-4)26(22-24)36-40-32-28(12-8-2)44-46(6)34(32)38(50)42-36/h13-16,21-22H,7-12,17-20H2,1-6H3,(H,39,41,49)(H,40,42,50)
• InChIKey: OPIJAYPVGDPKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxy-5-{[4-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)piperazin-1-yl]sulfonyl}phenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 5-{2-ethoxy-5-[4-(4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl)piperazin-1-ylsulfonyl]phenyl}-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• 别名: Sildenafil Dimer Impurity

登记号

• PubChem SID: 164233671
• PubChem CID: 71752195

理论计算性质

• Acid pKa: 8.68056
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): 2.665637
• LogD (pH = 7.4): 2.6460133
• Log P: 2.665891
• 摩尔折射率: 243.7096 cm^3
• 极化性: 82.5406 Å^3
• 极化表面积: 211.78 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 243-245°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - S435020

A dimeric impurity of Sildenafil (S435000)