5-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 466277
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)Nc2ccc3c(c2)OCO3)[nH]c2n1ncn2
• InChI: InChI=1S/C18H20N6O3/c25-17-7-14(22-18-19-10-20-24(17)18)9-23-5-1-2-13(8-23)21-12-3-4-15-16(6-12)27-11-26-15/h3-4,6-7,10,13,21H,1-2,5,8-9,11H2,(H,19,20,22)
• InChIKey: ASVKFRLAQMXALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.42067
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.66056657
• LogD (pH = 7.4): 0.9360693
• Log P: 1.2412121
• Molar Refractivity: 102.5715 cm^3
• Polarizability: 37.102524 Å^3
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.94
• LOG S: -2.54
• Polar Surface Area: 96.78 Å^2
• Rotatable Bonds: 4