3-(3-hydroxyquinoxalin-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase编号: 419929
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCc1ncc(nc1)C)O
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H17N5O2/c1-11-8-19-12(9-18-11)10-20-16(23)7-6-15-17(24)22-14-5-3-2-4-13(14)21-15/h2-5,8-9H,6-7,10H2,1H3,(H,20,23)(H,22,24)
• InChIKey: PZRLDTTWVIAAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[(5-methyl-2-pyrazinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.039185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46487746
• LogD (pH = 7.4): 0.46480855
• Log P: 0.46490726
• 摩尔折射率: 86.3166 cm^3
• 极化性: 34.79805 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.99
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5