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

• ChemBase ID: 743643
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(NC(=O)C)C)cc1)NC1CCNCC1
• Canonical SMILES: CC(=O)NC(c1ccc(cc1)c1cc(NC2CCNCC2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C22H27N5O/c1-14(25-15(2)28)16-3-5-17(6-4-16)20-13-21(26-18-7-10-23-11-8-18)27-22-19(20)9-12-24-22/h3-6,9,12-14,18,23H,7-8,10-11H2,1-2H3,(H,25,28)(H2,24,26,27)
• InChIKey: RNRZGTLXIYSOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971208
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.9357177
• LogD (pH = 7.4): -0.5752558
• Log P: 1.9412067
• Molar Refractivity: 113.0761 cm^3
• Polarizability: 44.678352 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.06
• LOG S: -3.71
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 5