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

• ChemBase编号: 679353
• 分子式: C13H14N4O3
• 平均质量: 274.27526
• 单一同位素质量: 274.10659033
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1nc2c([nH]1)CCNC2C(=O)O
• InChI: InChI=1S/C13H14N4O3/c1-20-9-3-2-7(6-15-9)12-16-8-4-5-14-11(13(18)19)10(8)17-12/h2-3,6,11,14H,4-5H2,1H3,(H,16,17)(H,18,19)
• InChIKey: DJZVZCOZVICAAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.33198622
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0450156
• LogD (pH = 7.4): -2.0543766
• Log P: -2.0171802
• 摩尔折射率: 80.7376 cm^3
• 极化性: 27.65978 Å^3
• 极化表面积: 100.13 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: 3
• Log P: -0.03
• LOG S: -3.25
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 3