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

• ChemBase编号: 684190
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1n(cnc1)CC)CCc1ncccc1
• Canonical SMILES: CCn1cncc1Cn1c(=O)n(c2c1cc(cn2)C(=O)O)CCc1ccccn1
• InChI: InChI=1S/C20H20N6O3/c1-2-24-13-21-11-16(24)12-26-17-9-14(19(27)28)10-23-18(17)25(20(26)29)8-6-15-5-3-4-7-22-15/h3-5,7,9-11,13H,2,6,8,12H2,1H3,(H,27,28)
• InChIKey: MJWHOWOHTRRPKS-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-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3-[2-(pyridin-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-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: 3.657581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3006767
• LogD (pH = 7.4): -0.6196328
• Log P: 0.23809913
• 摩尔折射率: 105.3625 cm^3
• 极化性: 39.47551 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.83
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 7