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

• ChemBase编号: 649232
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCOCCC)CCc1ncccc1
• Canonical SMILES: CCCOCCn1c2cc(cnc2n(c1=O)CCc1ccccn1)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-2-10-27-11-9-22-16-12-14(18(24)25)13-21-17(16)23(19(22)26)8-6-15-5-3-4-7-20-15/h3-5,7,12-13H,2,6,8-11H2,1H3,(H,24,25)
• InChIKey: FWUGHSSBBDHPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-(2-propoxyethyl)-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 2-oxo-1-(2-propoxyethyl)-3-[2-(pyridin-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 2-oxo-1-(2-propoxyethyl)-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: 3.658417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15825962
• LogD (pH = 7.4): -1.3466833
• Log P: 0.91145504
• 摩尔折射率: 98.5884 cm^3
• 极化性: 37.524315 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.56
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 9