2,5-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 544813
• Molecular Formular: C17H17N7O
• Molecular Mass: 335.36318
• Monoisotopic Mass: 335.1494582
• SMILES: c12c(nc(nc1NC(c1ccc(n3ncnc3)cc1)C)C)oc(n2)C
• Canonical SMILES: Cc1nc(NC(c2ccc(cc2)n2cncn2)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C17H17N7O/c1-10(13-4-6-14(7-5-13)24-9-18-8-19-24)20-16-15-17(22-11(2)21-16)25-12(3)23-15/h4-10H,1-3H3,(H,20,21,22)
• InChIKey: ZMTIXKAXMXMGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: 2,5-dimethyl-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: 2,5-dimethyl-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9883375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1568136
• LogD (pH = 7.4): 2.1569185
• Log P: 2.15692
• Molar Refractivity: 95.4796 cm^3
• Polarizability: 35.51774 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -3.55
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4