2-fluoro-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

• ChemBase编号: 831902
• 分子式: C15H11FN4
• 平均质量: 266.2730432
• 单一同位素质量: 266.09677459
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C#N)c(cc1)F)NC
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1ccc(c(c1)C#N)F
• InChI: InChI=1S/C15H11FN4/c1-18-14-7-12(11-4-5-19-15(11)20-14)9-2-3-13(16)10(6-9)8-17/h2-7H,1H3,(H2,18,19,20)
• InChIKey: OMMIEOBJOAMXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• IUPAC传统名: 2-fluoro-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• 别名: 2-fluoro-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.048615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2348635
• LogD (pH = 7.4): 2.9111438
• Log P: 2.9350567
• 摩尔折射率: 76.5217 cm^3
• 极化性: 29.38087 Å^3
• 极化表面积: 64.5 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: 2
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.98
• 极化表面积: 64.5 Å^2
• 可自由旋转的化学键: 2