6-(3-fluoro-4-methylphenyl)-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 709176
• 分子式: C14H14FN3O
• 平均质量: 259.2788632
• 单一同位素质量: 259.1120903
• SMILES: c1(nc(c2cc(c(cc2)C)F)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C14H14FN3O/c1-9-4-5-10(6-11(9)15)12-7-16-8-13(17-12)14(19)18(2)3/h4-8H,1-3H3
• InChIKey: IQCOZMJIJRNPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methylphenyl)-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methylphenyl)-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-(3-fluoro-4-methylphenyl)-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9109426
• LogD (pH = 7.4): 1.9109427
• Log P: 1.9109427
• 摩尔折射率: 70.2658 cm^3
• 极化性: 27.42838 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.34
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2