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

• ChemBase ID: 685021
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(=O)N)cc1)NC1CCCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H20N4O/c20-18(24)13-7-5-12(6-8-13)16-11-17(22-14-3-1-2-4-14)23-19-15(16)9-10-21-19/h5-11,14H,1-4H2,(H2,20,24)(H2,21,22,23)
• InChIKey: UXIVTXGNTBMNAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
• IUPAC Traditional name: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
• Synonyms: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.313082
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5741575
• LogD (pH = 7.4): 3.126015
• Log P: 3.1416006
• Molar Refractivity: 96.0753 cm^3
• Polarizability: 37.399326 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.11
• LOG S: -4.19
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4