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

• ChemBase编号: 355556
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(=O)n(c2c(n1Cc1nc(Cl)ccc1)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1cccc(n1)Cl)CC
• InChI: InChI=1S/C18H19ClN4O3/c1-3-13(4-2)23-16-14(8-11(9-20-16)17(24)25)22(18(23)26)10-12-6-5-7-15(19)21-12/h5-9,13H,3-4,10H2,1-2H3,(H,24,25)
• InChIKey: PLXHSIBBQCBFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-2-yl)methyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(6-chloropyridin-2-yl)methyl]-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[(6-chloropyridin-2-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: 3.7184372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7193185
• LogD (pH = 7.4): 0.20258486
• Log P: 3.5006983
• 摩尔折射率: 97.6544 cm^3
• 极化性: 36.941113 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.89
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6