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

• ChemBase编号: 580277
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(=O)n(c2c(n1Cc1ccncc1)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ccncc1)CC
• InChI: InChI=1S/C18H20N4O3/c1-3-14(4-2)22-16-15(9-13(10-20-16)17(23)24)21(18(22)25)11-12-5-7-19-8-6-12/h5-10,14H,3-4,11H2,1-2H3,(H,23,24)
• InChIKey: LJJXTHFKKRPDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-3-(pentan-3-yl)-1-(pyridin-4-ylmethyl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 2-oxo-3-(pentan-3-yl)-1-(pyridin-4-ylmethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-(1-ethylpropyl)-2-oxo-1-(pyridin-4-ylmethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6971822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0384176
• LogD (pH = 7.4): -0.5275314
• Log P: 1.5902404
• 摩尔折射率: 92.3105 cm^3
• 极化性: 34.96487 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.66
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6