N-(2H3)methylpyridine-2-carboxamide

• ChemBase编号: 174273
• 分子式: C7H8N2O
• 平均质量: 136.15122
• 单一同位素质量: 136.06366289
• SMILES: c1cnc(cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccccn1
• InChI: InChI=1S/C7H8N2O/c1-8-7(10)6-4-2-3-5-9-6/h2-5H,1H3,(H,8,10)
• InChIKey: HXXAUIXTYRHFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(^2H₃)methylpyridine-2-carboxamide
• IUPAC传统名: N-(^2H₃)methylpyridine-2-carboxamide
• 别名: N-(Methyl-d3)-2-pyridinecarboxamide; N-Methylpicolinamide-d3; N-Methyl Picolinamide-d3

登记号

• PubChem SID: 164230183
• PubChem CID: 71750571

理论计算性质

• Acid pKa: 14.486521
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.21572228
• LogD (pH = 7.4): 0.21573982
• Log P: 0.21574007
• 摩尔折射率: 37.5042 cm^3
• 极化性: 14.116556 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M326292

Labelled N-Methyl Picolinamide (M326290). N-Substituted picolinamides as drowsiness-free central muscle relaxants.

参考文献

• Takahashi, H., et al.: Bioorg. Med. Chem. Lett., 19, 5436 (2009)