1-[1-(tert-butylcarbamoyl)propyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 428409
• 分子式: C19H28N4O5
• 平均质量: 392.44942
• 单一同位素质量: 392.20597002
• SMILES: c1(=O)n(c2c(n1C(C(=O)NC(C)(C)C)CC)cc(C(=O)O)cn2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)C(C(=O)NC(C)(C)C)CC
• InChI: InChI=1S/C19H28N4O5/c1-6-13(16(24)21-19(3,4)5)23-14-10-12(17(25)26)11-20-15(14)22(18(23)27)8-9-28-7-2/h10-11,13H,6-9H2,1-5H3,(H,21,24)(H,25,26)
• InChIKey: LHHOQUBKYDLLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(tert-butylcarbamoyl)propyl]-3-(2-ethoxyethyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[1-(tert-butylcarbamoyl)propyl]-3-(2-ethoxyethyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-{1-[(tert-butylamino)carbonyl]propyl}-3-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7182565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1618693
• LogD (pH = 7.4): -1.6785687
• Log P: 1.6195717
• 摩尔折射率: 103.0585 cm^3
• 极化性: 39.290943 Å^3
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.32
• 极化表面积: 115.45 Å^2
• 可自由旋转的化学键: 9