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

• ChemBase编号: 710137
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: c1(cc(c2c3c(nc(c2)NCCO)[nH]cc3)ccc1F)C(=O)N
• Canonical SMILES: OCCNc1cc(c2ccc(c(c2)C(=O)N)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15FN4O2/c17-13-2-1-9(7-12(13)15(18)23)11-8-14(19-5-6-22)21-16-10(11)3-4-20-16/h1-4,7-8,22H,5-6H2,(H2,18,23)(H2,19,20,21)
• InChIKey: IGGJGNCLIMPKMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.805253
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.57827806
• LogD (pH = 7.4): 1.2183548
• Log P: 1.2394987
• 摩尔折射率: 86.1708 cm^3
• 极化性: 32.84538 Å^3
• 极化表面积: 104.03 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: 4
• Log P: 0.73
• LOG S: -2.12
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 5