6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 551041
• Molecular Formular: C15H12N6O
• Molecular Mass: 292.29538
• Monoisotopic Mass: 292.10725903
• SMILES: c12c(cnn1cc(c1c3c(n(cc3)C)ncc1)cn2)C(=O)N
• Canonical SMILES: NC(=O)c1cnn2c1ncc(c2)c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H12N6O/c1-20-5-3-11-10(2-4-17-14(11)20)9-6-18-15-12(13(16)22)7-19-21(15)8-9/h2-8H,1H3,(H2,16,22)
• InChIKey: MCYJOFPODAXTJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.32773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6156181
• LogD (pH = 7.4): 0.6229758
• Log P: 0.62306595
• Molar Refractivity: 91.7671 cm^3
• Polarizability: 31.58769 Å^3
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -3.6
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 2