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

• ChemBase编号: 839762
• 分子式: C21H22N6O3
• 平均质量: 406.43778
• 单一同位素质量: 406.17533859
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1n(ccn1)C(C)C)CCc1ncccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(Cc1nccn1C(C)C)c(=O)n2CCc1ccccn1
• InChI: InChI=1S/C21H22N6O3/c1-14(2)25-10-8-23-18(25)13-27-17-11-15(20(28)29)12-24-19(17)26(21(27)30)9-6-16-5-3-4-7-22-16/h3-5,7-8,10-12,14H,6,9,13H2,1-2H3,(H,28,29)
• InChIKey: VKEHOBFMSHFVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(1-isopropylimidazol-2-yl)methyl]-2-oxo-3-[2-(pyridin-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[(1-isopropyl-1H-imidazol-2-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: 3.6580775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42011315
• LogD (pH = 7.4): -0.07002473
• Log P: 0.41843653
• 摩尔折射率: 109.2308 cm^3
• 极化性: 41.30905 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.19
• 极化表面积: 107.83 Å^2
• 可自由旋转的化学键: 7