6-[(diethylamino)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 544513
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1cnccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cccnc1)CC
• InChI: InChI=1S/C18H22N6O/c1-3-23(4-2)12-15-10-20-17-16(11-22-24(17)13-15)18(25)21-9-14-6-5-7-19-8-14/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,21,25)
• InChIKey: AUTWGWNHDWZZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.696418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0081599
• LogD (pH = 7.4): -0.17624009
• Log P: 0.88910234
• Molar Refractivity: 108.2443 cm^3
• Polarizability: 36.49536 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -1.67
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 7