N-ethyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxamide

• ChemBase ID: 674175
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c12c(ccn1C)c(c1oc(C(=O)NCC)cc1)ccn2
• Canonical SMILES: CCNC(=O)c1ccc(o1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H15N3O2/c1-3-16-15(19)13-5-4-12(20-13)10-6-8-17-14-11(10)7-9-18(14)2/h4-9H,3H2,1-2H3,(H,16,19)
• InChIKey: NMYHIJIXFZGPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxamide
• IUPAC Traditional name: N-ethyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxamide
• Synonyms: N-ethyl-5-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5028895
• LogD (pH = 7.4): 1.504056
• Log P: 1.504071
• Molar Refractivity: 75.9652 cm^3
• Polarizability: 30.084688 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.44
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 3