2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy}ethanimidamide

• ChemBase ID: 511436
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(OCC(=N)N)cc1)NC1CCCC1
• Canonical SMILES: NC(=N)COc1ccc(cc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H23N5O/c21-18(22)12-26-15-7-5-13(6-8-15)17-11-19(24-14-3-1-2-4-14)25-20-16(17)9-10-23-20/h5-11,14H,1-4,12H2,(H3,21,22)(H2,23,24,25)
• InChIKey: OLUMTQHGKPTHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048809
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.2681289
• LogD (pH = 7.4): 0.810151
• Log P: 2.874158
• Molar Refractivity: 113.961 cm^3
• Polarizability: 40.786095 Å^3
• Polar Surface Area: 99.81 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: 2.7
• LOG S: -4.05
• Polar Surface Area: 99.81 Å^2
• Rotatable Bonds: 6