N-[(2-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]propanamide

• ChemBase ID: 781632
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c2c(nc(c1)NC1CCNCC1)[nH]cc2)c1c(CNC(=O)CC)cccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-2-21(28)25-14-15-5-3-4-6-17(15)19-13-20(26-16-7-10-23-11-8-16)27-22-18(19)9-12-24-22/h3-6,9,12-13,16,23H,2,7-8,10-11,14H2,1H3,(H,25,28)(H2,24,26,27)
• InChIKey: XUDOHZLZEFBJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]propanamide
• IUPAC Traditional name: N-({2-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}methyl)propanamide
• Synonyms: N-{2-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976346
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.5837312
• LogD (pH = 7.4): -0.28714588
• Log P: 2.2251675
• Molar Refractivity: 113.2842 cm^3
• Polarizability: 44.680138 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.24
• LOG S: -3.87
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 6