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

• ChemBase编号: 121576
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(C)cccn2c(=O)c1C=O
• InChI: InChI=1S/C18H21N3O4/c1-3-25-18(24)13-6-9-20(10-7-13)16-14(11-22)17(23)21-8-4-5-12(2)15(21)19-16/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3
• InChIKey: DOJNKUXQJHJYPS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215929
• PubChem CID: 2031152

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2524627
• LogD (pH = 7.4): 1.2524849
• Log P: 1.2524853
• 摩尔折射率: 103.34 cm^3
• 极化性: 34.929626 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