4-iodo-N-methylpyridine-3-carboxamide

• ChemBase编号: 108474
• 分子式: C7H7IN2O
• 平均质量: 262.04775
• 单一同位素质量: 261.96031085
• SMILES: CNC(=O)c1cnccc1I
• Canonical SMILES: CNC(=O)c1cnccc1I
• InChI: InChI=1S/C7H7IN2O/c1-9-7(11)5-4-10-3-2-6(5)8/h2-4H,1H3,(H,9,11)
• InChIKey: WQXPBSBAXNLHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-iodo-N-methylpyridine-3-carboxamide
• IUPAC传统名: 4-iodo-N-methylpyridine-3-carboxamide
• 别名: N-METHYLNICOTINAMIDE IODIDE

登记号

• PubChem SID: 162106161
• PubChem CID: 25021960

理论计算性质

• Acid pKa: 12.464483
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.75836056
• LogD (pH = 7.4): 0.75882494
• Log P: 0.75883424
• 摩尔折射率: 51.2387 cm^3
• 极化性: 19.426092 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

MP Biomedicals - 05207482

MP Biomedicals Rare Chemical collection