5-(2,3-dimethylquinoxaline-6-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 470557
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C18H17N5O3/c1-9-10(2)22-14-5-11(3-4-12(14)21-9)17(24)23-7-15-13(19-8-20-15)6-16(23)18(25)26/h3-5,8,16H,6-7H2,1-2H3,(H,19,20)(H,25,26)
• InChIKey: VWBDHCRUHWMMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dimethylquinoxaline-6-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(2,3-dimethylquinoxaline-6-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2,3-dimethylquinoxalin-6-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: 3.142494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4162439
• LogD (pH = 7.4): -2.6377764
• Log P: -1.3414508
• 摩尔折射率: 91.6778 cm^3
• 极化性: 35.99299 Å^3
• 极化表面积: 112.07 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: 2
• Log P: -0.55
• LOG S: -2.6
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 2