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

• ChemBase编号: 363551
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n12c(nc(cc1=O)CN1CC(=O)N(c3c(OC)cccc3)CC1)c(ccc2)O
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C20H20N4O4/c1-28-17-7-3-2-5-15(17)23-10-9-22(13-19(23)27)12-14-11-18(26)24-8-4-6-16(25)20(24)21-14/h2-8,11,25H,9-10,12-13H2,1H3
• InChIKey: BLQVFYKHFXZGHL-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)-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 9-hydroxy-2-{[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.468009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5533778
• LogD (pH = 7.4): 0.59795374
• Log P: 0.60230625
• 摩尔折射率: 105.9581 cm^3
• 极化性: 39.18329 Å^3
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4