N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 506234
• Molecular Formular: C16H12N6O4
• Molecular Mass: 352.30428
• Monoisotopic Mass: 352.09200289
• SMILES: n1c(onc1CNc1c2c(onc2C)ncn1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H12N6O4/c1-8-13-14(18-6-19-16(13)26-21-8)17-5-12-20-15(25-22-12)9-2-3-10-11(4-9)24-7-23-10/h2-4,6H,5,7H2,1H3,(H,17,18,19)
• InChIKey: SBENGUKWXZJREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439096
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.0063045
• LogD (pH = 7.4): 2.0106392
• Log P: 2.0106947
• Molar Refractivity: 101.1513 cm^3
• Polarizability: 33.679783 Å^3
• Polar Surface Area: 121.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 1.26
• LOG S: -3.32
• Polar Surface Area: 121.22 Å^2
• Rotatable Bonds: 4