5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzamide

• ChemBase编号: 835999
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(cc(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)ccc1F)C(=O)N
• Canonical SMILES: NC(=O)c1cc(ccc1F)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H19FN4O/c20-16-6-5-11(9-15(16)18(21)25)14-10-17(23-12-3-1-2-4-12)24-19-13(14)7-8-22-19/h5-10,12H,1-4H2,(H2,21,25)(H2,22,23,24)
• InChIKey: WNDPEUGGGWQVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzamide
• IUPAC传统名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzamide
• 别名: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.805965
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6309333
• LogD (pH = 7.4): 3.2636807
• Log P: 3.2843025
• 摩尔折射率: 96.2917 cm^3
• 极化性: 37.014175 Å^3
• 极化表面积: 83.8 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: 2
• 质子供体: 3
• Log P: 3.0
• LOG S: -4.23
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4