2-[2-ethoxy-5-(piperidine-1-sulfonyl)phenyl]-5-methyl-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one

• ChemBase编号: 177099
• 分子式: C22H29N5O4S
• 平均质量: 459.56176
• 单一同位素质量: 459.19402543
• SMILES: C1CCCCN1S(=O)(=O)c1ccc(c(c1)c1nn2c(c(=O)[nH]1)c(nc2CCC)C)OCC
• Canonical SMILES: CCCc1nc(c2n1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28)
• InChIKey: QAYHPAMSDMZXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-ethoxy-5-(piperidine-1-sulfonyl)phenyl]-5-methyl-7-propyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one
• IUPAC传统名: 2-[2-ethoxy-5-(piperidine-1-sulfonyl)phenyl]-5-methyl-7-propyl-3H-imidazo[4,3-f][1,2,4]triazin-4-one
• 别名: 2-[2-Ethoxy-5-(1-piperidinylsulfonyl)phenyl]-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one; Piperidenafil; Pseudovardenafil; Pseudo Vardenafil

登记号

• CAS号: 224788-34-5
• PubChem SID: 164233009
• PubChem CID: 18712373

理论计算性质

• Acid pKa: 8.995715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7544717
• LogD (pH = 7.4): 1.7453717
• Log P: 1.7550023
• 摩尔折射率: 123.6381 cm^3
• 极化性: 46.778164 Å^3
• 极化表面积: 105.89 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: 181-183°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P839615

Vardenafil analog.

参考文献

• Blok-Tip, L., et al.: Food Addit. Contam., 21, 737 (2004)
• Reffelmann, T., et al.: Curr. Pharm. Des., 12, 3485 (2004)
• Reepmeyer, J., et al.: J. Pharm. Biomed. Anal., 43, 1615 (2004)