1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase ID: 778628
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n12c(N3CCN(Cc4cc5c(OC(C5)(C)C)cc4)CC3)ccnc1nnc2
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C20H24N6O/c1-20(2)12-16-11-15(3-4-17(16)27-20)13-24-7-9-25(10-8-24)18-5-6-21-19-23-22-14-26(18)19/h3-6,11,14H,7-10,12-13H2,1-2H3
• InChIKey: MYDLOFYKIQNIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC Traditional name: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• Synonyms: 5-{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperazin-1-yl}[1,2,4]triazolo[4,3-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.78043926
• LogD (pH = 7.4): 0.8502376
• Log P: 1.1951398
• Molar Refractivity: 108.1802 cm^3
• Polarizability: 39.49808 Å^3
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.86
• LOG S: -2.44
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 3