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

• ChemBase编号: 437794
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC)CCc1ncccc1
• Canonical SMILES: CCn1c(=O)n(c2c1cc(cn2)C(=O)O)CCc1ccccn1
• InChI: InChI=1S/C16H16N4O3/c1-2-19-13-9-11(15(21)22)10-18-14(13)20(16(19)23)8-6-12-5-3-4-7-17-12/h3-5,7,9-10H,2,6,8H2,1H3,(H,21,22)
• InChIKey: QWKHCLQIWCCPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-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-ethyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-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: 3.6584806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3172295
• LogD (pH = 7.4): -1.8222035
• Log P: 0.4359436
• 摩尔折射率: 83.0209 cm^3
• 极化性: 31.301466 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.57
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5