4-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-fluorophenol

• ChemBase编号: 661392
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1(c2c(nc(c1)NCCN(C)C)[nH]cc2)c1c(cc(cc1)O)F
• Canonical SMILES: CN(CCNc1cc(c2ccc(cc2F)O)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H19FN4O/c1-22(2)8-7-19-16-10-14(13-5-6-20-17(13)21-16)12-4-3-11(23)9-15(12)18/h3-6,9-10,23H,7-8H2,1-2H3,(H2,19,20,21)
• InChIKey: CSBGCIXNGKLJMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.366786
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.32108817
• LogD (pH = 7.4): 1.3794035
• Log P: 2.0474725
• 摩尔折射率: 90.8001 cm^3
• 极化性: 35.209637 Å^3
• 极化表面积: 64.18 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: 3.18
• LOG S: -2.62
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 5