4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonic acid

• ChemBase编号: 165807
• 分子式: C17H20N4O5S
• 平均质量: 392.4295
• 单一同位素质量: 392.11544076
• SMILES: OS(=O)(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)O)C
• InChI: InChI=1S/C17H20N4O5S/c1-4-6-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-10(27(23,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,18,19,22)(H,23,24,25)
• InChIKey: DFABUTFBIDMPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonic acid
• IUPAC传统名: 4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonic acid
• 别名: 3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonic Acid; Demethylpiperazinyl Sildenafil Sulfonic Acid

登记号

• PubChem SID: 162259940
• PubChem CID: 71315406

理论计算性质

• Acid pKa: -2.476323
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.74451417
• LogD (pH = 7.4): -0.7534121
• Log P: -0.07555372
• 摩尔折射率: 112.495 cm^3
• 极化性: 37.6613 Å^3
• 极化表面积: 122.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Pale Yellow Solid
• 熔点: 148-151°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D231235

Demethylpiperazinyl Sildenafil Sulfonic acid is an impurity of Sildenafil citrate (S435000).