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

• ChemBase编号: 223184
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ccccc1)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C1c1ccccc1)[nH]cn2
• InChI: InChI=1S/C16H18N4O3/c1-23-13(21)9-17-16(22)20-8-7-12-14(19-10-18-12)15(20)11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3,(H,17,22)(H,18,19)
• InChIKey: WFMGVPWIIITLOX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279094
• PubChem CID: 49652042

理论计算性质

• Acid pKa: 12.115941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2645463
• LogD (pH = 7.4): 0.29099277
• Log P: 0.31102803
• 摩尔折射率: 83.1459 cm^3
• 极化性: 32.0365 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 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