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

• ChemBase编号: 223179
• 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)c1ncccc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCc2c(C1c1ccccn1)[nH]cn2)OC
• InChI: InChI=1S/C21H21N5O4/c1-29-17-7-6-13(20(27)30-2)11-16(17)25-21(28)26-10-8-14-18(24-12-23-14)19(26)15-5-3-4-9-22-15/h3-7,9,11-12,19H,8,10H2,1-2H3,(H,23,24)(H,25,28)
• InChIKey: VITHNTKBVDFGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-3-{[4-(pyridin-2-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-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]benzoate

登记号

• PubChem SID: 164279089
• PubChem CID: 49652038

理论计算性质

• Acid pKa: 11.482695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9934444
• LogD (pH = 7.4): 1.5470048
• Log P: 1.5665135
• 摩尔折射率: 109.7351 cm^3
• 极化性: 41.376442 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