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

• ChemBase编号: 660819
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: c1(c2c(nc(c1)NCCOC)[nH]cc2)c1c(cc(cc1)O)F
• Canonical SMILES: COCCNc1cc(c2ccc(cc2F)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H16FN3O2/c1-22-7-6-18-15-9-13(12-4-5-19-16(12)20-15)11-3-2-10(21)8-14(11)17/h2-5,8-9,21H,6-7H2,1H3,(H2,18,19,20)
• InChIKey: LUSYXZBCDDLOFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.567044
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3858924
• LogD (pH = 7.4): 2.6931367
• Log P: 2.7284195
• 摩尔折射率: 83.8245 cm^3
• 极化性: 32.527542 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.93
• LOG S: -3.32
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5