N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 448586
• 分子式: C12H15F3N4O2
• 平均质量: 304.2683096
• 单一同位素质量: 304.1147104
• SMILES: c1(nc(N2CC(C(F)(F)F)OCC2)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C12H15F3N4O2/c1-18(2)11(20)8-5-16-6-10(17-8)19-3-4-21-9(7-19)12(13,14)15/h5-6,9H,3-4,7H2,1-2H3
• InChIKey: UVSOYEFGJKLXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72060716
• LogD (pH = 7.4): 0.72060794
• Log P: 0.72060794
• 摩尔折射率: 69.1809 cm^3
• 极化性: 24.944141 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.73
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3