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

• ChemBase编号: 119740
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c12C(c3cc(c(c(c3)OC)OC)OC)NCCc1nc[nH]2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C15H19N3O3/c1-19-11-6-9(7-12(20-2)15(11)21-3)13-14-10(4-5-16-13)17-8-18-14/h6-8,13,16H,4-5H2,1-3H3,(H,17,18)
• InChIKey: VYKDKBZUOBCVTK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162108092
• PubChem CID: 15502872

理论计算性质

• Acid pKa: 13.559912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2649456
• LogD (pH = 7.4): 0.39659896
• Log P: 0.71406406
• 摩尔折射率: 78.5425 cm^3
• 极化性: 30.541224 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

• 分类: Derivatives & analogs of Natural Compounds