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

• ChemBase编号: 409473
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: c12nc(c3c(onc3C)C)[nH]c2CCNC1C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1c(C)noc1C
• InChI: InChI=1S/C12H14N4O3/c1-5-8(6(2)19-16-5)11-14-7-3-4-13-10(12(17)18)9(7)15-11/h10,13H,3-4H2,1-2H3,(H,14,15)(H,17,18)
• InChIKey: CDLQMHKMEGURQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5726686
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5372891
• LogD (pH = 7.4): -2.5750973
• Log P: -2.5271819
• 摩尔折射率: 77.301 cm^3
• 极化性: 25.596937 Å^3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.02
• LOG S: -2.31
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 2