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

• ChemBase编号: 119791
• 分子式: C14H19Cl2N3O2
• 平均质量: 332.22556
• 单一同位素质量: 331.08543222
• SMILES: c12C(c3cc(c(cc3)OC)OC)NCCc1nc[nH]2.Cl.Cl
• Canonical SMILES: COc1cc(ccc1OC)C1NCCc2c1[nH]cn2.Cl.Cl
• InChI: InChI=1S/C14H17N3O2.2ClH/c1-18-11-4-3-9(7-12(11)19-2)13-14-10(5-6-15-13)16-8-17-14;;/h3-4,7-8,13,15H,5-6H2,1-2H3,(H,16,17);2*1H
• InChIKey: XNZRDNMTBAGDRI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107916
• PubChem CID: 24278906

理论计算性质

• Acid pKa: 13.559944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2263587
• LogD (pH = 7.4): 0.48482415
• Log P: 0.87173533
• 摩尔折射率: 72.0793 cm^3
• 极化性: 28.010809 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

• 成盐信息: 2 HCl