5-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}-1H-imidazol-2-amine

• ChemBase ID: 516320
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(c2[nH]c(nc2)N)cc1)NC1CCCC1
• Canonical SMILES: Nc1ncc([nH]1)c1ccc(cc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H22N6/c22-21-24-12-18(26-21)14-7-5-13(6-8-14)17-11-19(25-15-3-1-2-4-15)27-20-16(17)9-10-23-20/h5-12,15H,1-4H2,(H3,22,24,26)(H2,23,25,27)
• InChIKey: SCYJPNPVVAMCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}-1H-imidazol-2-amine
• IUPAC Traditional name: 4-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}-3H-imidazol-2-amine
• Synonyms: 4-[4-(2-amino-1H-imidazol-5-yl)phenyl]-N-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6280575
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.88239
• LogD (pH = 7.4): 2.6545053
• Log P: 3.5950408
• Molar Refractivity: 109.1391 cm^3
• Polarizability: 43.527645 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 4
• Log P: 3.55
• LOG S: -4.84
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4