3-(2-ethoxyethyl)-2-oxo-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 749769
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cn2)CCOCC)Cc1n(ccn1)C(C)C
• Canonical SMILES: CCOCCn1c2ncc(cc2n(c1=O)Cc1nccn1C(C)C)C(=O)O
• InChI: InChI=1S/C18H23N5O4/c1-4-27-8-7-22-16-14(9-13(10-20-16)17(24)25)23(18(22)26)11-15-19-5-6-21(15)12(2)3/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,24,25)
• InChIKey: WIBQSWFMWYHFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethoxyethyl)-2-oxo-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(2-ethoxyethyl)-1-[(1-isopropylimidazol-2-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-(2-ethoxyethyl)-1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7181754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.052032597
• LogD (pH = 7.4): -0.5855252
• Log P: -0.03317737
• 摩尔折射率: 98.39 cm^3
• 极化性: 37.036324 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.27
• 极化表面积: 104.17 Å^2
• 可自由旋转的化学键: 8