5-(2-ethoxy-5-{2-[4-methyl(2H8)piperazin-1-yl]acetyl}phenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 175565
• 分子式: C24H32N6O3
• 平均质量: 452.54928
• 单一同位素质量: 452.25358891
• SMILES: [nH]1c(nc2c(c1=O)n(nc2CCC)C)c1c(ccc(c1)C(=O)CN1CCN(CC1)C)OCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)C)C
• InChI: InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)
• InChIKey: BEAXWKCHSPVXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxy-5-{2-[4-methyl(^2H₈)piperazin-1-yl]acetyl}phenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 5-(2-ethoxy-5-{2-[4-methyl(^2H₈)piperazin-1-yl]acetyl}phenyl)-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 5-[2-Ethoxy-5-[2-(4-methyl-1-piperazinyl-d8)acetyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one; Nor Acetildenafil-d8

登记号

• CAS号: 1185117-07-0
• PubChem SID: 164231475
• PubChem CID: 46782573

理论计算性质

• Acid pKa: 10.921685
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.015547254
• LogD (pH = 7.4): 1.5225865
• Log P: 1.7473531
• 摩尔折射率: 141.7544 cm^3
• 极化性: 48.22742 Å^3
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White to Off-White Solid
• 熔点: 135-137°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - N660502

Labelled Acetildenafil derivative. A new Sildenafil analogue detected as an adulterant in an herbal dietary supplement.

参考文献

• Blok-Tip, L., et al.: Food Addit. Contam., 21, 737 (2004)
• Sabucedo, A., et al.: J. Am. Med. Assoc., 291, 560 (2004)
• Fleshner, N., et al.: J. Urol., 174, 636 (2004)
• Lai, K., et al.: J. Food Drug Anal., 14, 19 (2004)