1-{2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 501371
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1c(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H26N6O/c28-15-6-3-11-27(13-15)19-8-10-23-21(26-19)17-12-18(24-14-4-1-2-5-14)25-20-16(17)7-9-22-20/h7-10,12,14-15,28H,1-6,11,13H2,(H2,22,24,25)
• InChIKey: MAMPRTUUXUZRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: 1-{2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431079
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.4955187
• LogD (pH = 7.4): 3.6666255
• Log P: 3.6692626
• Molar Refractivity: 122.1817 cm^3
• Polarizability: 42.31794 Å^3
• Polar Surface Area: 89.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.53
• LOG S: -4.12
• Polar Surface Area: 89.96 Å^2
• Rotatable Bonds: 4