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

• ChemBase编号: 223212
• 分子式: C24H26N4O5
• 平均质量: 450.48704
• 单一同位素质量: 450.19031995
• SMILES: C1(N(C(=O)Nc2cc(C(=O)OC)ccc2C)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N(CCc2c1[nH]cn2)C(=O)Nc1cc(ccc1C)C(=O)OC)OC
• InChI: InChI=1S/C24H26N4O5/c1-14-5-6-15(23(29)33-4)11-19(14)27-24(30)28-10-9-18-21(26-13-25-18)22(28)17-12-16(31-2)7-8-20(17)32-3/h5-8,11-13,22H,9-10H2,1-4H3,(H,25,26)(H,27,30)
• InChIKey: IFZHXNVXYJPIMQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279122
• PubChem CID: 49652061

理论计算性质

• Acid pKa: 12.070716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3311484
• LogD (pH = 7.4): 2.886276
• Log P: 2.906275
• 摩尔折射率: 123.8435 cm^3
• 极化性: 46.54429 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