N-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-(furan-2-carbonyl)piperidin-3-amine

• ChemBase ID: 619390
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c12nc(cc(c1cc[nH]2)Cl)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)Nc1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17ClN4O2/c18-13-9-15(21-16-12(13)5-6-19-16)20-11-3-1-7-22(10-11)17(23)14-4-2-8-24-14/h2,4-6,8-9,11H,1,3,7,10H2,(H2,19,20,21)
• InChIKey: QPOMMOVAPAYYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-(furan-2-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-(furan-2-carbonyl)piperidin-3-amine
• Synonyms: 4-chloro-N-[1-(2-furoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416269
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4452267
• LogD (pH = 7.4): 2.517592
• Log P: 2.5186021
• Molar Refractivity: 92.8152 cm^3
• Polarizability: 34.805058 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -4.24
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 3