4-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 732769
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n12c(nc(cc1=O)CN1CC(=O)N(CC1C)c1ccc(cc1)C)c(ccc2)O
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C21H22N4O3/c1-14-5-7-17(8-6-14)25-11-15(2)23(13-20(25)28)12-16-10-19(27)24-9-3-4-18(26)21(24)22-16/h3-10,15,26H,11-13H2,1-2H3
• InChIKey: IPLYZGUWCLKJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 9-hydroxy-2-{[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.554747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5497429
• LogD (pH = 7.4): 1.6848532
• Log P: 1.689974
• 摩尔折射率: 108.9549 cm^3
• 极化性: 40.248577 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.17
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3