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

• ChemBase编号: 570533
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCC=C(C)C)CCc1ncccc1
• Canonical SMILES: CC(=CCCn1c(=O)n(c2c1cc(cn2)C(=O)O)CCc1ccccn1)C
• InChI: InChI=1S/C20H22N4O3/c1-14(2)6-5-10-23-17-12-15(19(25)26)13-22-18(17)24(20(23)27)11-8-16-7-3-4-9-21-16/h3-4,6-7,9,12-13H,5,8,10-11H2,1-2H3,(H,25,26)
• InChIKey: QIROUCUILRBYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpent-3-en-1-yl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-(4-methylpent-3-en-1-yl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-(4-methylpent-3-en-1-yl)-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: 3.6584663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9758568
• LogD (pH = 7.4): -0.52911013
• Log P: 1.7290349
• 摩尔折射率: 102.1455 cm^3
• 极化性: 38.393723 Å^3
• 极化表面积: 86.63 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: 3.14
• LOG S: -3.25
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 7