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

• ChemBase ID: 538215
• Molecular Formular: C14H10N6O
• Molecular Mass: 278.2688
• Monoisotopic Mass: 278.09160897
• SMILES: c12c(cnn1cc(c1c3c([nH]cc3)ncc1)cn2)C(=O)N
• Canonical SMILES: NC(=O)c1cnn2c1ncc(c2)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C14H10N6O/c15-12(21)11-6-19-20-7-8(5-18-14(11)20)9-1-3-16-13-10(9)2-4-17-13/h1-7H,(H2,15,21)(H,16,17)
• InChIKey: ZFEUPOSBVUSXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.327113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3889282
• LogD (pH = 7.4): 0.39926088
• Log P: 0.3993899
• Molar Refractivity: 86.8704 cm^3
• Polarizability: 29.8266 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.58
• LOG S: -3.15
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 2