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

• ChemBase编号: 736523
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1cc(c(cc1)C)C)CCc1ncccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(Cc1ccc(c(c1)C)C)c(=O)n2CCc1ccccn1
• InChI: InChI=1S/C23H22N4O3/c1-15-6-7-17(11-16(15)2)14-27-20-12-18(22(28)29)13-25-21(20)26(23(27)30)10-8-19-5-3-4-9-24-19/h3-7,9,11-13H,8,10,14H2,1-2H3,(H,28,29)
• InChIKey: WBCPWYMBNOFSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)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-[(3,4-dimethylphenyl)methyl]-2-oxo-3-[2-(pyridin-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-(3,4-dimethylbenzyl)-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: 3.65835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0771592
• LogD (pH = 7.4): 0.57224953
• Log P: 2.8303783
• 摩尔折射率: 112.9673 cm^3
• 极化性: 42.53838 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: 3.82
• LOG S: -4.1
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6