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

• ChemBase编号: 679532
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1c1nc2c([nH]1)CCNC2)C
• InChI: InChI=1S/C15H19N3O2/c1-9-6-10(14(20-3)13(7-9)19-2)15-17-11-4-5-16-8-12(11)18-15/h6-7,16H,4-5,8H2,1-3H3,(H,17,18)
• InChIKey: TZNRNUBYEOLMQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.848012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.105352
• LogD (pH = 7.4): 0.6236217
• Log P: 1.4486338
• 摩尔折射率: 88.1053 cm^3
• 极化性: 30.450804 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.32
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 3