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

• ChemBase编号: 494784
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1cc2c(nccc2)cc1
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C16H14N4O2/c21-16(22)14-13-12(5-7-18-14)19-15(20-13)10-3-4-11-9(8-10)2-1-6-17-11/h1-4,6,8,14,18H,5,7H2,(H,19,20)(H,21,22)
• InChIKey: GDCJKCNIDGLIFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.28935
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1400969
• LogD (pH = 7.4): -1.10899
• Log P: -1.0800232
• 摩尔折射率: 90.0391 cm^3
• 极化性: 32.61243 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.51
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2