1-{2-hydroxy-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}ethan-1-one

• ChemBase编号: 535543
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)C)c(cc1)O)NC
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C16H15N3O2/c1-9(20)12-7-10(3-4-14(12)21)13-8-15(17-2)19-16-11(13)5-6-18-16/h3-8,21H,1-2H3,(H2,17,18,19)
• InChIKey: JJMDMKOISSKWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-hydroxy-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}ethanone
• 别名: 1-{2-hydroxy-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 8.941624
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0903933
• LogD (pH = 7.4): 2.8000062
• Log P: 2.8403406
• 摩尔折射率: 82.9674 cm^3
• 极化性: 32.254787 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.91
• LOG S: -3.16
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3