ethyl 4-{3-formyl-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}piperazine-1-carboxylate

• ChemBase编号: 121569
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2c(C)cccn2c(=O)c1C=O
• InChI: InChI=1S/C17H20N4O4/c1-3-25-17(24)20-9-7-19(8-10-20)15-13(11-22)16(23)21-6-4-5-12(2)14(21)18-15/h4-6,11H,3,7-10H2,1-2H3
• InChIKey: JVYZXMOXLMCYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-formyl-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(3-formyl-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate

登记号

• PubChem SID: 162215922
• PubChem CID: 1856407

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.726766
• LogD (pH = 7.4): 0.72678536
• Log P: 0.7267856
• 摩尔折射率: 102.1339 cm^3
• 极化性: 34.25302 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true