5-(2-ethoxyphenyl)-2-methyl-3-propyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 168369
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1ccc(c(c1)c1nc2c(c(=O)[nH]1)nn(c2CCC)C)OCC
• Canonical SMILES: CCCc1n(C)nc2c1nc([nH]c2=O)c1ccccc1OCC
• InChI: InChI=1S/C17H20N4O2/c1-4-8-12-14-15(20-21(12)3)17(22)19-16(18-14)11-9-6-7-10-13(11)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,22)
• InChIKey: PLIKMDAFNJLLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxyphenyl)-2-methyl-3-propyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 5-(2-ethoxyphenyl)-2-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 5-(2-Ethoxyphenyl)-2,6-dihydro-2-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one

登记号

• CAS号: 501120-40-7
• PubChem SID: 162262501
• PubChem CID: 12051862

理论计算性质

• Acid pKa: 8.354393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8065767
• LogD (pH = 7.4): 2.7668386
• Log P: 2.8071144
• 摩尔折射率: 102.0783 cm^3
• 极化性: 32.961273 Å^3
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Yellow Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E892730

Iso Sildenafil (I900800) derivative. Intermediate in the preparation of Iso Sildenafil and Iso Viagra.

参考文献

• El-Abadelah, M. et al.; J. Heterocyclic Chem. 39, 1055 (2002)