5-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 643056
• 分子式: C13H14N4O3
• 平均质量: 274.27526
• 单一同位素质量: 274.10659033
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]cnc1C(=O)O)CCc1ccccn1
• InChI: InChI=1S/C13H14N4O3/c1-17(7-5-9-4-2-3-6-14-9)12(18)10-11(13(19)20)16-8-15-10/h2-4,6,8H,5,7H2,1H3,(H,15,16)(H,19,20)
• InChIKey: GWQPXSWDKWFLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[methyl(2-pyridin-2-ylethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3262453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7739335
• LogD (pH = 7.4): -3.150009
• Log P: -1.1848253
• 摩尔折射率: 71.2792 cm^3
• 极化性: 26.624006 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -1.01
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5