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

• ChemBase编号: 119837
• 分子式: C15H21Cl2N3O3
• 平均质量: 362.25154
• 单一同位素质量: 361.09599691
• SMILES: c12C(c3c(c(c(cc3)OC)OC)OC)NCCc1nc[nH]2.Cl.Cl
• Canonical SMILES: COc1c(OC)c(OC)ccc1C1NCCc2c1[nH]cn2.Cl.Cl
• InChI: InChI=1S/C15H19N3O3.2ClH/c1-19-11-5-4-9(14(20-2)15(11)21-3)12-13-10(6-7-16-12)17-8-18-13;;/h4-5,8,12,16H,6-7H2,1-3H3,(H,17,18);2*1H
• InChIKey: PBFDQPNCPYQLRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162108138
• PubChem CID: 45371262

理论计算性质

• Acid pKa: 13.557903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9175169
• LogD (pH = 7.4): 0.5451216
• Log P: 0.71406406
• 摩尔折射率: 78.5425 cm^3
• 极化性: 30.54146 Å^3
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 分类: Derivatives & analogs of Natural Compounds