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

• ChemBase ID: 752680
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: c12c(ccn1C)c(c1oc(C(=O)NC)cc1)ccn2
• Canonical SMILES: CNC(=O)c1ccc(o1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H13N3O2/c1-15-14(18)12-4-3-11(19-12)9-5-7-16-13-10(9)6-8-17(13)2/h3-8H,1-2H3,(H,15,18)
• InChIKey: MPRBEZQUNZBHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1460807
• LogD (pH = 7.4): 1.147248
• Log P: 1.147263
• Molar Refractivity: 71.2166 cm^3
• Polarizability: 28.241121 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -2.88
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 2