N-cyclopentyl-4-{2-[3-(methylamino)propoxy]phenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 744806
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c2c(nc(c1)NC1CCCC1)[nH]cc2)c1c(OCCCNC)cccc1
• Canonical SMILES: CNCCCOc1ccccc1c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H28N4O/c1-23-12-6-14-27-20-10-5-4-9-17(20)19-15-21(25-16-7-2-3-8-16)26-22-18(19)11-13-24-22/h4-5,9-11,13,15-16,23H,2-3,6-8,12,14H2,1H3,(H2,24,25,26)
• InChIKey: YNLFIUIJBYTYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-{2-[3-(methylamino)propoxy]phenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-cyclopentyl-4-{2-[3-(methylamino)propoxy]phenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-cyclopentyl-4-{2-[3-(methylamino)propoxy]phenyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014533
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.22152124
• LogD (pH = 7.4): 1.2270482
• Log P: 3.8288453
• Molar Refractivity: 111.0499 cm^3
• Polarizability: 44.185154 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.97
• LOG S: -4.24
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 8