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

• ChemBase编号: 315654
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(cc(c2c3c(nc(c2)NC2CCNCC2)[nH]cc3)ccc1F)C(=O)N
• Canonical SMILES: NC(=O)c1cc(ccc1F)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H20FN5O/c20-16-2-1-11(9-15(16)18(21)26)14-10-17(24-12-3-6-22-7-4-12)25-19-13(14)5-8-23-19/h1-2,5,8-10,12,22H,3-4,6-7H2,(H2,21,26)(H2,23,24,25)
• InChIKey: JNJOTZJAFSZCAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.806634
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.2967782
• LogD (pH = 7.4): -0.9419347
• Log P: 1.5733589
• 摩尔折射率: 100.0349 cm^3
• 极化性: 38.540977 Å^3
• 极化表面积: 95.83 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: 4
• Log P: 1.49
• LOG S: -3.05
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4