N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 627075
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(=O)n(CC(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)cccn1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C18H18N4O3/c1-21(16(23)12-22-10-4-9-20-18(22)24)11-13-6-7-15(25-2)17-14(13)5-3-8-19-17/h3-10H,11-12H2,1-2H3
• InChIKey: WHHOSIQKDFFCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.224264
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4196835
• LogD (pH = 7.4): 0.42011347
• Log P: 0.42011896
• 摩尔折射率: 92.6728 cm^3
• 极化性: 36.36605 Å^3
• 极化表面积: 75.1 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: 0
• Log P: -0.06
• LOG S: -2.93
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5