N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 737291
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cnc3n(c1=O)cccc3)ccc2
• InChI: InChI=1S/C21H18N4O3/c1-14-8-9-15-5-4-6-17(19(15)24-14)28-12-10-22-20(26)16-13-23-18-7-2-3-11-25(18)21(16)27/h2-9,11,13H,10,12H2,1H3,(H,22,26)
• InChIKey: LWAXLABDYZNNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.074615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.471215
• LogD (pH = 7.4): 1.4750679
• Log P: 1.4751172
• 摩尔折射率: 104.7873 cm^3
• 极化性: 40.60384 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.87
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5