2,4-dimethyl-6-oxo-1-{[(propan-2-yl)carbamoyl]methyl}-1,6-dihydropyridine-3-carboxylic acid

• ChemBase编号: 282968
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: c1(c(n(c(=O)cc1C)CC(=O)NC(C)C)C)C(=O)O
• Canonical SMILES: CC(NC(=O)Cn1c(=O)cc(c(c1C)C(=O)O)C)C
• InChI: InChI=1S/C13H18N2O4/c1-7(2)14-10(16)6-15-9(4)12(13(18)19)8(3)5-11(15)17/h5,7H,6H2,1-4H3,(H,14,16)(H,18,19)
• InChIKey: MTUORDBBNIZVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-oxo-1-{[(propan-2-yl)carbamoyl]methyl}-1,6-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(isopropylcarbamoyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
• 别名: 2,4-dimethyl-6-oxo-1-{[(propan-2-yl)carbamoyl]methyl}-1,6-dihydropyridine-3-carboxylic acid

登记号

• MDL号: MFCD16519446
• PubChem SID: 180668499
• PubChem CID: 56828898

理论计算性质

• Acid pKa: 3.7655423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9463563
• LogD (pH = 7.4): -3.488743
• Log P: -0.21087444
• 摩尔折射率: 71.0132 cm^3
• 极化性: 26.462606 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): 0.54

产品相关信息

• 纯度: 95%