methyl 2-{[4-(2,5-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoate

• ChemBase编号: 221738
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: C1(N(C(=O)Nc2c(C(=O)OC)cccc2)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N(CCc2c1[nH]cn2)C(=O)Nc1ccccc1C(=O)OC)OC
• InChI: InChI=1S/C23H24N4O5/c1-30-14-8-9-19(31-2)16(12-14)21-20-18(24-13-25-20)10-11-27(21)23(29)26-17-7-5-4-6-15(17)22(28)32-3/h4-9,12-13,21H,10-11H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: KUVVDACEAKVOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-(2,5-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoate
• IUPAC传统名: methyl 2-[4-(2,5-dimethoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]benzoate

登记号

• PubChem SID: 164277648
• PubChem CID: 42648886

理论计算性质

• Acid pKa: 11.592397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4677267
• LogD (pH = 7.4): 3.022837
• Log P: 3.0428536
• 摩尔折射率: 118.8023 cm^3
• 极化性: 44.785515 Å^3
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 6
• 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