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

• ChemBase编号: 121574
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CCC(CC1)C
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2C)N1CCC(CC1)C
• InChI: InChI=1S/C16H19N3O2/c1-11-5-8-18(9-6-11)15-13(10-20)16(21)19-7-3-4-12(2)14(19)17-15/h3-4,7,10-11H,5-6,8-9H2,1-2H3
• InChIKey: TWNYXSVEXVQJOL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215927
• PubChem CID: 763938

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.814022
• LogD (pH = 7.4): 1.8140574
• Log P: 1.8140578
• 摩尔折射率: 92.131 cm^3
• 极化性: 30.43895 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