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

• ChemBase编号: 755782
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: N1(Cc2c(onc2C)C)C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1c(C)noc1C
• InChI: InChI=1S/C13H16N4O3/c1-7-9(8(2)20-16-7)4-17-5-11-10(14-6-15-11)3-12(17)13(18)19/h6,12H,3-5H2,1-2H3,(H,14,15)(H,18,19)
• InChIKey: AUHJPUYIGHNCSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4846467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.56301
• LogD (pH = 7.4): -2.6211295
• Log P: -2.3882468
• 摩尔折射率: 71.7905 cm^3
• 极化性: 26.847801 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: -0.55
• LOG S: -2.81
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 3