N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 486835
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)NCCOc2c3nc(ccc3ccc2)C)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C20H22N4O2/c1-3-5-17-16(12-21-13-23-17)20(25)22-10-11-26-18-7-4-6-15-9-8-14(2)24-19(15)18/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,22,25)
• InChIKey: KYMKDQZCVQOXRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-propylpyrimidine-5-carboxamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.171578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3296826
• LogD (pH = 7.4): 2.3335507
• Log P: 2.333601
• 摩尔折射率: 99.5818 cm^3
• 极化性: 39.157806 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.85
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7