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

• ChemBase编号: 171956
• 分子式: C22H30N6O4S
• 平均质量: 474.5764
• 单一同位素质量: 474.20492447
• SMILES: C1N(CCN(C1)S(=O)(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)nn(c2CCC)C)OCC)C
• Canonical SMILES: CCCc1n(C)nc2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(25-27(17)4)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
• InChIKey: AEHJOHLAUWUPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-2-methyl-3-propyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 5-[2-ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)phenyl]-2-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 1-[[3-(4,7-Dihydro-2-methyl-7-oxo-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-4-methylpiperazine; Iso Sildenafil; 5-[2-Ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-2,6-dihydro-2-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one

登记号

• CAS号: 253178-46-0
• PubChem SID: 164227866
• PubChem CID: 12051864

理论计算性质

• Acid pKa: 8.272948
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.09671
• LogD (pH = 7.4): 1.6429406
• Log P: 1.7076169
• 摩尔折射率: 140.0797 cm^3
• 极化性: 48.2957 Å^3
• 极化表面积: 109.13 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: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 201-203°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - I900800

Iso Sildenafil is the isomer of Sildenafil methylated at N-2 position of the pyrazolo[4,3-d]pyrimidin-7-one nucleus.

参考文献

• Sheldrick, G., et al.: Acta Crystallogr., A46, 467 (1990)
• Terrett, N., et al.: Bioorg. Med. Chem. Lett., 6, 1819 (1990)