N-[(trimethyl-1H-imidazol-2-yl)methyl]quinoxaline-5-carboxamide

• ChemBase编号: 508501
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(n(c(c1C)C)C)CNC(=O)c1c2nccnc2ccc1
• Canonical SMILES: Cc1c(C)nc(n1C)CNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C16H17N5O/c1-10-11(2)21(3)14(20-10)9-19-16(22)12-5-4-6-13-15(12)18-8-7-17-13/h4-8H,9H2,1-3H3,(H,19,22)
• InChIKey: HGFVJNAYFDBOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(trimethyl-1H-imidazol-2-yl)methyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[(trimethylimidazol-2-yl)methyl]quinoxaline-5-carboxamide
• 别名: N-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]-5-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.503083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.264261
• LogD (pH = 7.4): 0.56581813
• Log P: 0.60717183
• 摩尔折射率: 82.9578 cm^3
• 极化性: 32.428955 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.5
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3