1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase ID: 371616
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n12c(N3CCN(Cc4cc5c(OCCO5)cc4)CC3)ccnc1nnc2
• Canonical SMILES: C1COc2c(O1)cc(cc2)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C18H20N6O2/c1-2-15-16(26-10-9-25-15)11-14(1)12-22-5-7-23(8-6-22)17-3-4-19-18-21-20-13-24(17)18/h1-4,11,13H,5-10,12H2
• InChIKey: IURGGEXYUOQICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• Synonyms: 5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl][1,2,4]triazolo[4,3-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.5186992
• LogD (pH = 7.4): -0.06256095
• Log P: 0.12890333
• Molar Refractivity: 100.3078 cm^3
• Polarizability: 36.591736 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.57
• LOG S: -1.25
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3