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

• ChemBase编号: 223479
• 分子式: C24H26N4O6
• 平均质量: 466.48644
• 单一同位素质量: 466.18523457
• SMILES: C1(N(C(=O)Nc2cc(C(=O)OC)ccc2OC)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N(CCc2c1[nH]cn2)C(=O)Nc1cc(ccc1OC)C(=O)OC)OC
• InChI: InChI=1S/C24H26N4O6/c1-31-15-6-8-19(32-2)16(12-15)22-21-17(25-13-26-21)9-10-28(22)24(30)27-18-11-14(23(29)34-4)5-7-20(18)33-3/h5-8,11-13,22H,9-10H2,1-4H3,(H,25,26)(H,27,30)
• InChIKey: FKKPIVLWMWFFCG-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-methoxybenzoate
• IUPAC传统名: methyl 3-[4-(2,5-dimethoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]-4-methoxybenzoate

登记号

• PubChem SID: 164279389
• PubChem CID: 49652257

理论计算性质

• Acid pKa: 11.495553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6600553
• LogD (pH = 7.4): 2.2151592
• Log P: 2.2351823
• 摩尔折射率: 125.2655 cm^3
• 极化性: 47.324398 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