3-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 635929
• Molecular Formular: C16H14N6O2
• Molecular Mass: 322.32136
• Monoisotopic Mass: 322.11782372
• SMILES: n1c(onc1CCNc1c2c(onc2C)ncn1)c1ccccc1
• Canonical SMILES: Cc1noc2c1c(NCCc1noc(n1)c1ccccc1)ncn2
• InChI: InChI=1S/C16H14N6O2/c1-10-13-14(18-9-19-16(13)24-21-10)17-8-7-12-20-15(23-22-12)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,17,18,19)
• InChIKey: PPYQIOHFRUCIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.310543
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5094912
• LogD (pH = 7.4): 2.5143147
• Log P: 2.5143764
• Molar Refractivity: 100.0838 cm^3
• Polarizability: 32.89603 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.15
• LOG S: -3.72
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5