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

• ChemBase编号: 221558
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: C1(N(C(=O)NCC(=O)OC)CCc2c1[nH]cn2)c1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C1c1cccc(c1OC)OC)[nH]cn2
• InChI: InChI=1S/C18H22N4O5/c1-25-13-6-4-5-11(17(13)27-3)16-15-12(20-10-21-15)7-8-22(16)18(24)19-9-14(23)26-2/h4-6,10,16H,7-9H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: MVTHFVLESFYICM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277468
• PubChem CID: 42648840

理论计算性质

• Acid pKa: 12.112346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57944167
• LogD (pH = 7.4): -0.024312638
• Log P: -0.0043144985
• 摩尔折射率: 96.0723 cm^3
• 极化性: 37.126316 Å^3
• 极化表面积: 105.78 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