9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase编号: 13444
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1cc(c2n(c1)c(=O)c(c(n2)N1CCN(CC1)C)C=O)C
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2C)N1CCN(CC1)C
• InChI: InChI=1S/C15H18N4O2/c1-11-4-3-5-19-13(11)16-14(12(10-20)15(19)21)18-8-6-17(2)7-9-18/h3-5,10H,6-9H2,1-2H3
• InChIKey: ZTJAYTWWHYUFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC传统名: 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• 别名: 9-Methyl-2-(4-methyl-piperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde; 9-Methyl-2-(4-methylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine- 3-carbaldehyde; 9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

登记号

• MDL号: MFCD03492065
• PubChem SID: 160976751
• PubChem CID: 890556

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0385845
• LogD (pH = 7.4): 0.36183503
• Log P: 0.52379215
• 摩尔折射率: 91.4905 cm^3
• 极化性: 30.130068 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.173

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%