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

• ChemBase ID: 516529
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c12nc(cc(c3[nH]c(=O)ccc3)c1cc[nH]2)NC1CCCC1
• Canonical SMILES: O=c1cccc([nH]1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H18N4O/c22-16-7-3-6-14(20-16)13-10-15(19-11-4-1-2-5-11)21-17-12(13)8-9-18-17/h3,6-11H,1-2,4-5H2,(H,20,22)(H2,18,19,21)
• InChIKey: JHSXIILMFPCWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.867734
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3220286
• LogD (pH = 7.4): 1.9638436
• Log P: 1.9852556
• Molar Refractivity: 89.5311 cm^3
• Polarizability: 32.865955 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.24
• LOG S: -3.26
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 3