N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 687363
• 分子式: C16H12F3N5O
• 平均质量: 347.2945896
• 单一同位素质量: 347.09939469
• SMILES: C(c1nc(nc(c1)C)CNC(=O)c1cc2nccnc2cc1)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)c2ccc3c(c2)nccn3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N5O/c1-9-6-13(16(17,18)19)24-14(23-9)8-22-15(25)10-2-3-11-12(7-10)21-5-4-20-11/h2-7H,8H2,1H3,(H,22,25)
• InChIKey: PPQJCJOPUCKBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}quinoxaline-6-carboxamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.486874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0259078
• LogD (pH = 7.4): 2.025932
• Log P: 2.0259326
• 摩尔折射率: 82.4063 cm^3
• 极化性: 31.395267 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.33
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 3