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

• ChemBase编号: 440756
• 分子式: C21H22N6O3
• 平均质量: 406.43778
• 单一同位素质量: 406.17533859
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCn1c(ncc1)CC)CCc1ncccc1
• Canonical SMILES: CCc1nccn1CCn1c2cc(cnc2n(c1=O)CCc1ccccn1)C(=O)O
• InChI: InChI=1S/C21H22N6O3/c1-2-18-23-8-10-25(18)11-12-26-17-13-15(20(28)29)14-24-19(17)27(21(26)30)9-6-16-5-3-4-7-22-16/h3-5,7-8,10,13-14H,2,6,9,11-12H2,1H3,(H,28,29)
• InChIKey: ZLECOQZQBTVTMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.658314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47773656
• LogD (pH = 7.4): 0.124911636
• Log P: 0.486676
• 摩尔折射率: 109.2804 cm^3
• 极化性: 41.313877 Å^3
• 极化表面积: 104.45 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: 1.75
• LOG S: -2.36
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 8