N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 722828
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: n1c(nn2c1nccc2)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C17H17N5O2/c1-17(2)9-12-8-11(4-5-13(12)24-17)10-19-15(23)14-20-16-18-6-3-7-22(16)21-14/h3-8H,9-10H2,1-2H3,(H,19,23)
• InChIKey: XTWCTMCMNPYUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.799065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2287579
• LogD (pH = 7.4): 2.2287562
• Log P: 2.2287579
• Molar Refractivity: 100.6833 cm^3
• Polarizability: 33.06031 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.04
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 3