2-(2,3,4-trimethoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 631188
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)ccc1c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C15H19N3O3/c1-19-12-5-4-9(13(20-2)14(12)21-3)15-17-10-6-7-16-8-11(10)18-15/h4-5,16H,6-8H2,1-3H3,(H,17,18)
• InChIKey: XVFFMILGTDGBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3,4-trimethoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(2,3,4-trimethoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 摩尔折射率: 89.5273 cm^3
• 极化性: 31.206879 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
• Acid pKa: 11.931185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7781367
• LogD (pH = 7.4): -0.04960437
• Log P: 0.7775411

Provided by Chembridge

• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.0