1-methyl-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 173562
• 分子式: C7H10N2O
• 平均质量: 138.1671
• 单一同位素质量: 138.07931295
• SMILES: C1C=CN(C=C1C(=O)N)C
• Canonical SMILES: CN1C=C(CC=C1)C(=O)N
• InChI: InChI=1S/C7H10N2O/c1-9-4-2-3-6(5-9)7(8)10/h2,4-5H,3H2,1H3,(H2,8,10)
• InChIKey: HOERLBZJYLYWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-4H-pyridine-3-carboxamide
• 别名: 3-Carbamoyl-1,4-dihydro-1-methylpyridine; 1,4-Dihydro-1-methylnicotinamide; 1,4-Dihydro-1-methyl-nicotinamide; 1,4-Dihydro-1-methyl-3-pyridinecarboxamide; 1-Methyl-1,4-dihydronicotinamide

登记号

• CAS号: 17750-23-1
• PubChem SID: 164229472
• PubChem CID: 192942

理论计算性质

• Acid pKa: 16.481922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.294714
• LogD (pH = 7.4): -0.35270974
• Log P: -0.30739504
• 摩尔折射率: 40.1377 cm^3
• 极化性: 14.759058 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethanol; Methanol
• 外观: Yellow Solid
• 熔点: 73-84°C dec.

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere