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

• ChemBase编号: 222881
• 分子式: C22H23N5O5
• 平均质量: 437.44852
• 单一同位素质量: 437.16991886
• SMILES: N1(C(=O)Nc2c(cc(c(c2)OC)OC)C(=O)OC)C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)N1CCc2c(C1c1cccnc1)[nH]cn2)OC
• InChI: InChI=1S/C22H23N5O5/c1-30-17-9-14(21(28)32-3)16(10-18(17)31-2)26-22(29)27-8-6-15-19(25-12-24-15)20(27)13-5-4-7-23-11-13/h4-5,7,9-12,20H,6,8H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: XNNCOHOQOQKCPM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278791
• PubChem CID: 45490540

理论计算性质

• Acid pKa: 11.601435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1872554
• LogD (pH = 7.4): 1.8042847
• Log P: 1.8251811
• 摩尔折射率: 116.6454 cm^3
• 极化性: 43.919334 Å^3
• 极化表面积: 118.67 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