2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase编号: 113438
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CC(CC(C1)C)C
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2C)N1CC(C)CC(C1)C
• InChI: InChI=1S/C17H21N3O2/c1-11-7-12(2)9-19(8-11)16-14(10-21)17(22)20-6-4-5-13(3)15(20)18-16/h4-6,10-12H,7-9H2,1-3H3
• InChIKey: FDZVVYMYGIRRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC传统名: 2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• 别名: 2-(3,5-Dimethylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine- 3-carbaldehyde

登记号

• MDL号: MFCD03492066
• PubChem SID: 162097907
• PubChem CID: 2770827

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.256945
• LogD (pH = 7.4): 2.2569838
• Log P: 2.2569845
• 摩尔折射率: 96.5256 cm^3
• 极化性: 32.277714 Å^3
• 极化表面积: 52.98 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: 1.992

产品相关信息

• 纯度: 95+%