1-{6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 552039
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)C)cc1)NC1CCCC1
• Canonical SMILES: CC(=O)c1ccc(nc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H20N4O/c1-12(24)13-6-7-17(21-11-13)16-10-18(22-14-4-2-3-5-14)23-19-15(16)8-9-20-19/h6-11,14H,2-5H2,1H3,(H2,20,22,23)
• InChIKey: BADCAKCGCREKDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8828804
• LogD (pH = 7.4): 3.0147967
• Log P: 3.0167856
• 摩尔折射率: 94.8708 cm^3
• 极化性: 37.41604 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.19
• LOG S: -4.26
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4