N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 376838
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCc1nc(nc(c1)O)C)c2
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccc3c(c2)nc(c(n3)C)C)nc(n1)C
• InChI: InChI=1S/C18H19N5O2/c1-10-11(2)21-16-8-13(4-5-15(16)20-10)18(25)19-7-6-14-9-17(24)23-12(3)22-14/h4-5,8-9H,6-7H2,1-3H3,(H,19,25)(H,22,23,24)
• InChIKey: ISZBJAHYIBNTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.008064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.699566
• LogD (pH = 7.4): 1.6996446
• Log P: 1.6996561
• 摩尔折射率: 92.9814 cm^3
• 极化性: 36.27282 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.71
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4