N6-methyl-N6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-9H-purine-2,6-diamine

• ChemBase ID: 472690
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: Nc1nc(N(Cc2onc(c2)c2ccccc2)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C16H15N7O/c1-23(15-13-14(19-9-18-13)20-16(17)21-15)8-11-7-12(22-24-11)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H3,17,18,19,20,21)
• InChIKey: FGPDXGFOFYEWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-methyl-N6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-9H-purine-2,6-diamine
• IUPAC Traditional name: N6-methyl-N6-[(3-phenyl-1,2-oxazol-5-yl)methyl]-9H-purine-2,6-diamine
• Synonyms: N~6~-methyl-N~6~-[(3-phenyl-5-isoxazolyl)methyl]-9H-purine-2,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.703937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2975903
• LogD (pH = 7.4): 2.295969
• Log P: 2.2979126
• Molar Refractivity: 91.6702 cm^3
• Polarizability: 34.678246 Å^3
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -3.02
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 4