5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylfuran-2-carboxamide

• ChemBase ID: 614023
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(oc(C(=O)NC)cc1)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: CNC(=O)c1ccc(o1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-19-18(23)15-7-6-14(24-15)13-10-16(21-11-4-2-3-5-11)22-17-12(13)8-9-20-17/h6-11H,2-5H2,1H3,(H,19,23)(H2,20,21,22)
• InChIKey: IUFKNJVDXGGJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylfuran-2-carboxamide
• Synonyms: 5-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Log P: 2.3455245
• Molar Refractivity: 93.2404 cm^3
• Polarizability: 36.09399 Å^3
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.244448
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2891617
• LogD (pH = 7.4): 2.3447645

供应商提供(Chembridge)

• Log P: 2.75
• LOG S: -3.91
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 3