N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 464246
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCCc1nc(nc(c1)O)C)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H19N5O3/c1-11-20-12(10-17(25)21-11)8-9-19-16(24)7-6-15-18(26)23-14-5-3-2-4-13(14)22-15/h2-5,10H,6-9H2,1H3,(H,19,24)(H,23,26)(H,20,21,25)
• InChIKey: QKNMXIPZJDOKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.994963
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.071476
• LogD (pH = 7.4): 2.0713959
• Log P: 2.0715036
• 摩尔折射率: 94.3214 cm^3
• 极化性: 37.259216 Å^3
• 极化表面积: 121.12 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: 7
• 质子供体: 3
• Log P: -0.14
• LOG S: -2.97
• 极化表面积: 121.12 Å^2
• 可自由旋转的化学键: 6