N-(2-fluoro-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)acetamide

• ChemBase编号: 732624
• 分子式: C15H12FN3O2
• 平均质量: 285.2730832
• 单一同位素质量: 285.09135486
• SMILES: N1(C(=O)c2c(C1)nccc2)c1cc(c(NC(=O)C)cc1)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1F)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C15H12FN3O2/c1-9(20)18-13-5-4-10(7-12(13)16)19-8-14-11(15(19)21)3-2-6-17-14/h2-7H,8H2,1H3,(H,18,20)
• InChIKey: MMBFTRJLAYDTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)acetamide
• IUPAC传统名: N-(2-fluoro-4-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)acetamide
• 别名: N-[2-fluoro-4-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.095169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92419404
• LogD (pH = 7.4): 0.9246218
• Log P: 0.92463577
• 摩尔折射率: 75.6623 cm^3
• 极化性: 27.743122 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.04
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2