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

• ChemBase ID: 626331
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c12nc(oc1ncnc2NCCc1ncccc1)C
• Canonical SMILES: Cc1oc2c(n1)c(NCCc1ccccn1)ncn2
• InChI: InChI=1S/C13H13N5O/c1-9-18-11-12(16-8-17-13(11)19-9)15-7-5-10-4-2-3-6-14-10/h2-4,6,8H,5,7H2,1H3,(H,15,16,17)
• InChIKey: DUQVOPFNIAWTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.290937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53159374
• LogD (pH = 7.4): 0.7751003
• Log P: 0.7794028
• Molar Refractivity: 70.9209 cm^3
• Polarizability: 26.596716 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -0.74
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4