5-[6-(dimethylamino)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 361820
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C15H17N5O3/c1-19(2)13-4-3-9(6-16-13)14(21)20-7-11-10(17-8-18-11)5-12(20)15(22)23/h3-4,6,8,12H,5,7H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: DXHQQUKYYBPFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(dimethylamino)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[6-(dimethylamino)pyridine-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9896538
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.610771
• LogD (pH = 7.4): -2.734418
• Log P: -1.6929288
• 摩尔折射率: 83.6876 cm^3
• 极化性: 30.733559 Å^3
• 极化表面积: 102.42 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: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.14
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3