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

• ChemBase编号: 179527
• 分子式: C11H14N2O
• 平均质量: 190.24166
• 单一同位素质量: 190.11061308
• SMILES: C1CCn2c(C1)nc(c(c2=O)C=C)C
• Canonical SMILES: C=Cc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C11H14N2O/c1-3-9-8(2)12-10-6-4-5-7-13(10)11(9)14/h3H,1,4-7H2,2H3
• InChIKey: UPHZNIPFWOLSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethenyl-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-ethenyl-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-Ethenyl-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 3-Vinyl-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

登记号

• CAS号: 832747-59-8
• PubChem SID: 164235437
• PubChem CID: 71415697

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1243466
• LogD (pH = 7.4): 1.1243674
• Log P: 1.1243676
• 摩尔折射率: 56.564 cm^3
• 极化性: 20.983898 Å^3
• 极化表面积: 32.67 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 - V550000

Risperidone intermediate.

参考文献

• Kim, D., et al.: Arch. Pharm. Res., 28, 1019 (2005)
• El-Sherif, Z., et al.: J. Pharm. Biomed. Anal., 36, 975 (2005)