1-[(3-ethyl-4,5-dihydro-1,2-oxazol-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: 517275
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC1ON=C(C1)CC)CCc1ncccc1
• Canonical SMILES: CCC1=NOC(C1)Cn1c2cc(cnc2n(c1=O)CCc1ccccn1)C(=O)O
• InChI: InChI=1S/C20H21N5O4/c1-2-14-10-16(29-23-14)12-25-17-9-13(19(26)27)11-22-18(17)24(20(25)28)8-6-15-5-3-4-7-21-15/h3-5,7,9,11,16H,2,6,8,10,12H2,1H3,(H,26,27)
• InChIKey: RVMFZNVIRNBHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-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-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-[2-(pyridin-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[(3-ethyl-4,5-dihydroisoxazol-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: 3.743454
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.345356
• LogD (pH = 7.4): -1.1581379
• Log P: 1.0531725
• 摩尔折射率: 103.2395 cm^3
• 极化性: 39.38657 Å^3
• 极化表面积: 108.22 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: 7
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.27
• 极化表面积: 111.6 Å^2
• 可自由旋转的化学键: 7