3-(3-methoxyquinoxalin-2-yl)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

• ChemBase编号: 669396
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: [nH]1c(=O)cc(nc1C)CNC(=O)CCc1nc2c(nc1OC)cccc2
• Canonical SMILES: COc1nc2ccccc2nc1CCC(=O)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C18H19N5O3/c1-11-20-12(9-17(25)21-11)10-19-16(24)8-7-15-18(26-2)23-14-6-4-3-5-13(14)22-15/h3-6,9H,7-8,10H2,1-2H3,(H,19,24)(H,20,21,25)
• InChIKey: KOBRUQFQKOMQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyquinoxalin-2-yl)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(3-methoxyquinoxalin-2-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
• 别名: 3-(3-methoxyquinoxalin-2-yl)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.279328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.27341372
• LogD (pH = 7.4): 0.2684437
• Log P: 0.27348685
• 摩尔折射率: 94.882 cm^3
• 极化性: 37.32932 Å^3
• 极化表面积: 105.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.26
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 6