3-ethyl-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one hydrochloride

• ChemBase编号: 168760
• 分子式: C11H17ClN2O2
• 平均质量: 244.71788
• 单一同位素质量: 244.09785547
• SMILES: C1(CCCn2c1nc(c(c2=O)CC)C)O.Cl
• Canonical SMILES: CCc1c(C)nc2n(c1=O)CCCC2O.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-3-8-7(2)12-10-9(14)5-4-6-13(10)11(8)15;/h9,14H,3-6H2,1-2H3;1H
• InChIKey: WDKULAFZAKAIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
• IUPAC传统名: 3-ethyl-9-hydroxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
• 别名: 3-Ethyl-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one Hydrochloride

登记号

• CAS号: 849727-64-6
• PubChem SID: 162262892
• PubChem CID: 71316669

理论计算性质

• Acid pKa: 13.742372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5572867
• LogD (pH = 7.4): 0.5572894
• Log P: 0.55728966
• 摩尔折射率: 58.0121 cm^3
• 极化性: 21.863092 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E926300

Paliperidone (P141000) intermediate.

参考文献

• Rein, A., et al.: Curr. Opin. Drug Discovery Dev., 3, 734 (2000)