2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase编号: 121564
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)c1nc2ccccn2c(=O)c1C=O
• InChI: InChI=1S/C20H20N4O3/c1-27-16-7-5-15(6-8-16)22-10-12-23(13-11-22)19-17(14-25)20(26)24-9-3-2-4-18(24)21-19/h2-9,14H,10-13H2,1H3
• InChIKey: IDBANIMZRNPOOM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215917
• PubChem CID: 2019890

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8482323
• LogD (pH = 7.4): 1.8615186
• Log P: 1.8616906
• 摩尔折射率: 114.0951 cm^3
• 极化性: 38.173203 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true