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

• ChemBase编号: 851933
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCN1CCCC1)CCc1ncccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(CCN1CCCC1)c(=O)n2CCc1ccccn1
• InChI: InChI=1S/C20H23N5O3/c26-19(27)15-13-17-18(22-14-15)25(10-6-16-5-1-2-7-21-16)20(28)24(17)12-11-23-8-3-4-9-23/h1-2,5,7,13-14H,3-4,6,8-12H2,(H,26,27)
• InChIKey: HIPPVEJSLAYHLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5143728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2427632
• LogD (pH = 7.4): -1.2977096
• Log P: -1.2137601
• 摩尔折射率: 103.8324 cm^3
• 极化性: 39.44759 Å^3
• 极化表面积: 89.87 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: -0.32
• LOG S: -1.72
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7