5-[(2-methyl-1,3-oxazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 494499
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nc(oc1)C)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1coc(n1)C
• InChI: InChI=1S/C12H14N4O3/c1-7-15-8(5-19-7)4-16-3-2-9-10(14-6-13-9)11(16)12(17)18/h5-6,11H,2-4H2,1H3,(H,13,14)(H,17,18)
• InChIKey: CUWNLSMWUVKGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1,3-oxazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(2-methyl-1,3-oxazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(2-methyl-1,3-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9164264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9524271
• LogD (pH = 7.4): -2.6737702
• Log P: -1.975484
• 摩尔折射率: 65.5514 cm^3
• 极化性: 25.022636 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.72
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 3