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

• ChemBase ID: 745293
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(c2c(=O)[nH]ccc2)c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: O=c1[nH]cccc1c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H18N4O/c22-17-13(6-3-8-19-17)14-10-15(20-11-4-1-2-5-11)21-16-12(14)7-9-18-16/h3,6-11H,1-2,4-5H2,(H,19,22)(H2,18,20,21)
• InChIKey: HAUFJQWESFUKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.256036
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2131903
• LogD (pH = 7.4): 2.3532493
• Log P: 2.355439
• Molar Refractivity: 88.3001 cm^3
• Polarizability: 32.86472 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