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

• ChemBase编号: 176769
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: n1c([nH]c2c(c1=O)n(nc2CCC)C)c1cc(ccc1OCC)C(=O)CN1CCCCC1
• Canonical SMILES: CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)C(=O)CN1CCCCC1)C
• InChI: InChI=1S/C24H31N5O3/c1-4-9-18-21-22(28(3)27-18)24(31)26-23(25-21)17-14-16(10-11-20(17)32-5-2)19(30)15-29-12-7-6-8-13-29/h10-11,14H,4-9,12-13,15H2,1-3H3,(H,25,26,31)
• InChIKey: SOYQUYOYQKGWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethoxy-5-[2-(piperidin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 5-{2-ethoxy-5-[2-(piperidin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 5-[2-Ethoxy-5-[2-(1-piperidinyl)acetyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one; 5-(2-Ethoxy-5-piperidinoacetylphenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one; Piperiacetildenafil

登记号

• CAS号: 147676-50-4
• PubChem SID: 164232679
• PubChem CID: 21250722

理论计算性质

• Acid pKa: 7.3986115
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6949356
• LogD (pH = 7.4): 2.9659488
• Log P: 3.0908847
• 摩尔折射率: 137.4129 cm^3
• 极化性: 46.90596 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P481480

An intermediate in the preparation of pyrazolopyrimidinones used in male sexual enhancement formulas

参考文献

• Tseng, M., et al.: J. Food Drug Anal., 10, 112 (2002)
• Blount, M., et al.: Mol. Pharmacol., 66, 144 (2004)