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

• ChemBase编号: 121567
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2ccccn2c(=O)c1C=O
• InChI: InChI=1S/C16H18N4O4/c1-2-24-16(23)19-9-7-18(8-10-19)14-12(11-21)15(22)20-6-4-3-5-13(20)17-14/h3-6,11H,2,7-10H2,1H3
• InChIKey: HHKXRGZMFJZKGH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215920
• PubChem CID: 976747

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3312104
• LogD (pH = 7.4): 0.33123478
• Log P: 0.3312351
• 摩尔折射率: 97.7768 cm^3
• 极化性: 32.42421 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