2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenoxy)acetamide

• ChemBase编号: 738450
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c12C(c3c(OCC(=O)N)cccc3)NCCc2[nH]cn1
• Canonical SMILES: NC(=O)COc1ccccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H16N4O2/c15-12(19)7-20-11-4-2-1-3-9(11)13-14-10(5-6-16-13)17-8-18-14/h1-4,8,13,16H,5-7H2,(H2,15,19)(H,17,18)
• InChIKey: DGCPMRWJRSYZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenoxy)acetamide
• IUPAC传统名: 2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenoxy)acetamide
• 别名: 2-[2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.941373
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6539377
• LogD (pH = 7.4): -0.47823474
• Log P: -0.3244165
• 摩尔折射率: 73.764 cm^3
• 极化性: 28.550783 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.83
• LOG S: -1.78
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4