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

• ChemBase编号: 222918
• 分子式: C24H26N4O6
• 平均质量: 466.48644
• 单一同位素质量: 466.18523457
• SMILES: N1(C(=O)Nc2c(cc(c(c2)OC)OC)C(=O)OC)C(c2c(nc[nH]2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1[nH]cn2)C(=O)Nc1cc(OC)c(cc1C(=O)OC)OC
• InChI: InChI=1S/C24H26N4O6/c1-31-15-7-5-14(6-8-15)22-21-17(25-13-26-21)9-10-28(22)24(30)27-18-12-20(33-3)19(32-2)11-16(18)23(29)34-4/h5-8,11-13,22H,9-10H2,1-4H3,(H,25,26)(H,27,30)
• InChIKey: MAFOKVMBKLXXPT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278828
• PubChem CID: 45490568

理论计算性质

• Acid pKa: 11.601967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3096087
• LogD (pH = 7.4): 2.865129
• Log P: 2.8851824
• 摩尔折射率: 125.2655 cm^3
• 极化性: 47.327248 Å^3
• 极化表面积: 115.01 Å^2
• 可自由旋转的化学键: 7
• 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