6-[(diethylamino)methyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 336968
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c12c(C(=O)Nc3c4n(cnn4)ccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccn2c1nnc2)CC
• InChI: InChI=1S/C18H20N8O/c1-3-24(4-2)10-13-8-19-16-14(9-21-26(16)11-13)18(27)22-15-6-5-7-25-12-20-23-17(15)25/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,27)
• InChIKey: GRZCEUIKMATYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226349
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5989451
• LogD (pH = 7.4): -0.8389128
• Log P: 0.098893374
• Molar Refractivity: 117.4416 cm^3
• Polarizability: 37.840656 Å^3
• Polar Surface Area: 92.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.76
• LOG S: -2.52
• Polar Surface Area: 92.72 Å^2
• Rotatable Bonds: 6