3-(2-chloroethyl)-7-methoxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 164237
• 分子式: C12H17ClN2O2
• 平均质量: 256.72858
• 单一同位素质量: 256.09785547
• SMILES: c1(=O)c(c(nc2n1CC(CC2)OC)C)CCCl
• Canonical SMILES: ClCCc1c(C)nc2n(c1=O)CC(CC2)OC
• InChI: InChI=1S/C12H17ClN2O2/c1-8-10(5-6-13)12(16)15-7-9(17-2)3-4-11(15)14-8/h9H,3-7H2,1-2H3
• InChIKey: UVZFGKIIHMPPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloroethyl)-7-methoxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-(2-chloroethyl)-7-methoxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-7-methoxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

登记号

• CAS号: 130049-80-8
• PubChem SID: 162258372
• PubChem CID: 18353639

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91448563
• LogD (pH = 7.4): 0.91449165
• Log P: 0.9144917
• 摩尔折射率: 67.6123 cm^3
• 极化性: 25.631416 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Brown Oil