2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

• ChemBase编号: 439573
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C20H24N4O3/c1-4-17-22-12(2)15(20(27)23-17)10-18(25)21-11-13-9-19(26)24(3)16-8-6-5-7-14(13)16/h5-8,13H,4,9-11H2,1-3H3,(H,21,25)(H,22,23,27)
• InChIKey: OFFJAAPZJPAUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.187868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15760337
• LogD (pH = 7.4): 0.1514769
• Log P: 0.15769164
• 摩尔折射率: 102.5789 cm^3
• 极化性: 38.767048 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.8
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5