4-(2,3-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 119838
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c12C(c3c(c(OC)ccc3)OC)NCCc1nc[nH]2
• Canonical SMILES: COc1c(OC)cccc1C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C14H17N3O2/c1-18-11-5-3-4-9(14(11)19-2)12-13-10(6-7-15-12)16-8-17-13/h3-5,8,12,15H,6-7H2,1-2H3,(H,16,17)
• InChIKey: NPVLUFAQMUIFDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162108184
• PubChem CID: 23849320

理论计算性质

• Acid pKa: 13.557903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81549674
• LogD (pH = 7.4): 0.68401194
• Log P: 0.87173533
• 摩尔折射率: 72.0793 cm^3
• 极化性: 28.011086 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds