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

• ChemBase编号: 223377
• 分子式: C21H21N5O4
• 平均质量: 407.42254
• 单一同位素质量: 407.15935418
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2OC)C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCc2c(C1c1cccnc1)[nH]cn2)OC
• InChI: InChI=1S/C21H21N5O4/c1-29-17-6-5-13(20(27)30-2)10-16(17)25-21(28)26-9-7-15-18(24-12-23-15)19(26)14-4-3-8-22-11-14/h3-6,8,10-12,19H,7,9H2,1-2H3,(H,23,24)(H,25,28)
• InChIKey: BVMQYBQHYOGNRZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279287
• PubChem CID: 49652180

理论计算性质

• Acid pKa: 11.495896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69492656
• LogD (pH = 7.4): 1.3119488
• Log P: 1.3328524
• 摩尔折射率: 110.1822 cm^3
• 极化性: 41.375557 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 5
• 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