N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 328873
• Molecular Formular: C26H25N5O2
• Molecular Mass: 439.509
• Monoisotopic Mass: 439.20082507
• SMILES: c12n(nc(c1)C(=O)N(Cc1cnccc1)Cc1ccc(cc1)OCC#CC)c(cc(n2)C)C
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1nn2c(c1)nc(cc2C)C)Cc1cccnc1
• InChI: InChI=1S/C26H25N5O2/c1-4-5-13-33-23-10-8-21(9-11-23)17-30(18-22-7-6-12-27-16-22)26(32)24-15-25-28-19(2)14-20(3)31(25)29-24/h6-12,14-16H,13,17-18H2,1-3H3
• InChIKey: YRVULMVTISQLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[4-(2-butyn-1-yloxy)benzyl]-5,7-dimethyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7336078
• LogD (pH = 7.4): 3.8048532
• Log P: 3.8058624
• Molar Refractivity: 138.6271 cm^3
• Polarizability: 47.666126 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.47
• LOG S: -5.75
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 8