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

• ChemBase ID: 752594
• Molecular Formular: C15H13N7O
• Molecular Mass: 307.31002
• Monoisotopic Mass: 307.11815807
• SMILES: c12nc(oc1ncnc2NCc1c(n2ncnc2)cccc1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C15H13N7O/c1-10-21-13-14(18-8-19-15(13)23-10)17-6-11-4-2-3-5-12(11)22-9-16-7-20-22/h2-5,7-9H,6H2,1H3,(H,17,18,19)
• InChIKey: IQMYKGVZRVXCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138357
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0775373
• LogD (pH = 7.4): 1.077885
• Log P: 1.0778894
• Molar Refractivity: 86.4364 cm^3
• Polarizability: 31.920544 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: 0.78
• LOG S: -2.53
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4