3-fluoro-4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol

• ChemBase编号: 352363
• 分子式: C19H15FN4O
• 平均质量: 334.3470032
• 单一同位素质量: 334.12298934
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(cc(cc1)O)F
• Canonical SMILES: Oc1ccc(c(c1)F)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H15FN4O/c20-17-8-13(25)3-4-14(17)16-9-18(24-19-15(16)5-7-22-19)23-11-12-2-1-6-21-10-12/h1-10,25H,11H2,(H2,22,23,24)
• InChIKey: PRPPLULDXGRTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol
• IUPAC传统名: 3-fluoro-4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol
• 别名: 3-fluoro-4-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 8.566998
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8801773
• LogD (pH = 7.4): 3.2462697
• Log P: 3.2821958
• 摩尔折射率: 95.2367 cm^3
• 极化性: 36.85012 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.37
• LOG S: -2.64
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4