N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 507608
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c12nc(oc1ncnc2NCCc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)CCNc1ncnc2c1nc(o2)C)C
• InChI: InChI=1S/C16H18N4O/c1-10-4-5-11(2)13(8-10)6-7-17-15-14-16(19-9-18-15)21-12(3)20-14/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,19)
• InChIKey: GWMNJJDZBIRHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.369371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.993823
• LogD (pH = 7.4): 2.9940913
• Log P: 2.9940946
• Molar Refractivity: 83.738 cm^3
• Polarizability: 31.012287 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -4.33
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4