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

• ChemBase编号: 607942
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c2c(C(=O)N)c(F)ccc2)c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: NC(=O)c1c(F)cccc1c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H19FN4O/c20-15-7-3-6-12(17(15)18(21)25)14-10-16(23-11-4-1-2-5-11)24-19-13(14)8-9-22-19/h3,6-11H,1-2,4-5H2,(H2,21,25)(H2,22,23,24)
• InChIKey: JSMKOADDVMQEIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2021265
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9509096
• LogD (pH = 7.4): 3.277837
• Log P: 3.2843025
• 摩尔折射率: 96.2917 cm^3
• 极化性: 37.021523 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: 2.79
• LOG S: -4.05
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4