5-(5-hydroxypyrazine-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 723160
• 分子式: C12H11N5O4
• 平均质量: 289.24684
• 单一同位素质量: 289.08110386
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1ncc(nc1)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C12H11N5O4/c18-8-4-13-7(3-14-8)11(19)17-2-1-6-9(16-5-15-6)10(17)12(20)21/h3-5,10H,1-2H2,(H,14,18)(H,15,16)(H,20,21)
• InChIKey: VAYDXZSFIIOPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-hydroxypyrazine-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(5-hydroxypyrazine-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(5-hydroxy-2-pyrazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -2.47748
• LogD (pH = 7.4): -3.72647
• Log P: -2.354626
• 摩尔折射率: 68.8612 cm^3
• 极化性: 25.775835 Å^3
• 极化表面积: 132.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 2.3517168
• 质子受体: 7
• 质子供体: 3

Provided by Chembridge

• Log P: -2.84
• LOG S: -0.19
• 极化表面积: 132.3 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 7
• 质子供体: 3