1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 603702
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(=O)n(c2c(n1Cc1n(cnc1)CC)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCn1cncc1Cn1c2cc(cnc2n(c1=O)C(CC)CC)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-4-13(5-2)23-16-15(7-12(8-20-16)17(24)25)22(18(23)26)10-14-9-19-11-21(14)6-3/h7-9,11,13H,4-6,10H2,1-3H3,(H,24,25)
• InChIKey: ZCKSIOBTPHOODL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(1-ethylpropyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7174866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3369958
• LogD (pH = 7.4): 0.37333283
• Log P: 1.3789524
• 摩尔折射率: 96.945 cm^3
• 极化性: 36.304535 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 7