2-(5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase ID: 375011
• Molecular Formular: C19H17N7O
• Molecular Mass: 359.38458
• Monoisotopic Mass: 359.1494582
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2ncccc2)c(n2c(nc1)ccn2)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C19H17N7O/c1-12-13(10-21-16-5-8-24-26(12)16)19(27)25-9-6-14-17(23-11-22-14)18(25)15-4-2-3-7-20-15/h2-5,7-8,10-11,18H,6,9H2,1H3,(H,22,23)
• InChIKey: AYPLFLRBFQBWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC Traditional name: 2-(5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• Synonyms: 5-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-4-pyridin-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.311947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24563284
• LogD (pH = 7.4): 0.6631445
• Log P: 0.67379683
• Molar Refractivity: 109.9668 cm^3
• Polarizability: 36.901848 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.87
• LOG S: -1.09
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 2