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

• ChemBase ID: 564763
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c12c(ccn1C)c(c1cc(sc1)C(=O)N)ccn2
• Canonical SMILES: NC(=O)c1scc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C13H11N3OS/c1-16-5-3-10-9(2-4-15-13(10)16)8-6-11(12(14)17)18-7-8/h2-7H,1H3,(H2,14,17)
• InChIKey: JHUFSELPQFTZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8415763
• LogD (pH = 7.4): 1.8560326
• Log P: 1.8562205
• Molar Refractivity: 70.9414 cm^3
• Polarizability: 28.186409 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.38
• LOG S: -3.11
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2