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

• ChemBase编号: 221687
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ccc(cc1)OC)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C1c1ccc(cc1)OC)[nH]cn2
• InChI: InChI=1S/C17H20N4O4/c1-24-12-5-3-11(4-6-12)16-15-13(19-10-20-15)7-8-21(16)17(23)18-9-14(22)25-2/h3-6,10,16H,7-9H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: SPHGVNULXYANSD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277597
• PubChem CID: 42648870

理论计算性质

• Acid pKa: 12.115228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4222175
• LogD (pH = 7.4): 0.1333215
• Log P: 0.15335676
• 摩尔折射率: 89.6091 cm^3
• 极化性: 34.578537 Å^3
• 极化表面积: 96.55 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