4-oxo-2-[(4-phenyl-4H-1,2,3-triazol-5-yl)sulfanyl]-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase编号: 85343
• 分子式: C17H11N5O2S
• 平均质量: 349.36654
• 单一同位素质量: 349.06334562
• SMILES: n12c(nc(c(c1=O)C=O)SC1=NN=NC1c1ccccc1)cccc2
• Canonical SMILES: O=Cc1c(SC2=NN=NC2c2ccccc2)nc2n(c1=O)cccc2
• InChI: InChI=1S/C17H11N5O2S/c23-10-12-15(18-13-8-4-5-9-22(13)17(12)24)25-16-14(19-21-20-16)11-6-2-1-3-7-11/h1-10,14H
• InChIKey: HCAMUDHHWCTRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-2-[(4-phenyl-4H-1,2,3-triazol-5-yl)sulfanyl]-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC传统名: 4-oxo-2-[(5-phenyl-5H-1,2,3-triazol-4-yl)sulfanyl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
• 别名: 4-oxo-2-[(4-phenyl-4H-1,2,3-triazol-5-yl)thio]-4H-pyrido[1,2-a]pyrimidine-3-carboxaldehyde

登记号

• MDL号: MFCD01935760
• PubChem SID: 162072459
• PubChem CID: 2795293

理论计算性质

• Acid pKa: 13.589726
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.369209
• LogD (pH = 7.4): 2.3692088
• Log P: 2.369209
• 摩尔折射率: 107.1181 cm^3
• 极化性: 35.23636 Å^3
• 极化表面积: 86.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true