3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}propanamide

• ChemBase编号: 389833
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H20N6O3/c1-11-10-16(26)24-18(21-11)20-9-8-19-15(25)7-6-14-17(27)23-13-5-3-2-4-12(13)22-14/h2-5,10H,6-9H2,1H3,(H,19,25)(H,23,27)(H2,20,21,24,26)
• InChIKey: AWSKJKLSOXGISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.096964
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.46297902
• LogD (pH = 7.4): 0.47764006
• Log P: 0.4856313
• 摩尔折射率: 98.7217 cm^3
• 极化性: 38.403168 Å^3
• 极化表面积: 128.6 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: 6
• 质子供体: 4
• Log P: 0.32
• LOG S: -3.47
• 极化表面积: 132.89 Å^2
• 可自由旋转的化学键: 7