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

• ChemBase编号: 121568
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2ccccn2c(=O)c1C=O
• InChI: InChI=1S/C17H19N3O4/c1-2-24-17(23)12-6-9-19(10-7-12)15-13(11-21)16(22)20-8-4-3-5-14(20)18-15/h3-5,8,11-12H,2,6-7,9-10H2,1H3
• InChIKey: ITXXAIYRPLBBGI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215921
• PubChem CID: 1524514

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8569063
• LogD (pH = 7.4): 0.85693437
• Log P: 0.8569347
• 摩尔折射率: 98.9829 cm^3
• 极化性: 33.097637 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true