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

• ChemBase编号: 447386
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c1(c2c(nc(c1)NCCO)[nH]cc2)c1c(cc(cc1)F)O
• Canonical SMILES: OCCNc1cc(c2ccc(cc2O)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H14FN3O2/c16-9-1-2-10(13(21)7-9)12-8-14(17-5-6-20)19-15-11(12)3-4-18-15/h1-4,7-8,20-21H,5-6H2,(H2,17,18,19)
• InChIKey: OCDDLCNGFVJSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol
• IUPAC传统名: 5-fluoro-2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol
• 别名: 5-fluoro-2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 8.096013
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.6552444
• LogD (pH = 7.4): 1.9958224
• Log P: 2.085293
• 摩尔折射率: 79.0733 cm^3
• 极化性: 30.612703 Å^3
• 极化表面积: 81.17 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: 4
• Log P: 1.72
• LOG S: -2.18
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4