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

• ChemBase编号: 223485
• 分子式: C24H26N4O6
• 平均质量: 466.48644
• 单一同位素质量: 466.18523457
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2OC)C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C1N(CCc2c1[nH]cn2)C(=O)Nc1cc(ccc1OC)C(=O)OC
• InChI: InChI=1S/C24H26N4O6/c1-31-16-9-15(10-17(12-16)32-2)22-21-18(25-13-26-21)7-8-28(22)24(30)27-19-11-14(23(29)34-4)5-6-20(19)33-3/h5-6,9-13,22H,7-8H2,1-4H3,(H,25,26)(H,27,30)
• InChIKey: SPRAZZCZJFDRDZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279395
• PubChem CID: 49652261

理论计算性质

• Acid pKa: 11.496327
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6596223
• LogD (pH = 7.4): 2.2151232
• Log P: 2.2351823
• 摩尔折射率: 125.2655 cm^3
• 极化性: 47.32507 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