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

• ChemBase编号: 221820
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1cc(cc(c1)OC)OC)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C1c1cc(OC)cc(c1)OC)[nH]cn2
• InChI: InChI=1S/C18H22N4O5/c1-25-12-6-11(7-13(8-12)26-2)17-16-14(20-10-21-16)4-5-22(17)18(24)19-9-15(23)27-3/h6-8,10,17H,4-5,9H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: OEFMJQSWMBONMK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277730
• PubChem CID: 42648909

理论计算性质

• Acid pKa: 12.11438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.579875
• LogD (pH = 7.4): -0.024348648
• Log P: -0.0043144985
• 摩尔折射率: 96.0723 cm^3
• 极化性: 37.124638 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