N,2-dimethyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 358060
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12nc(oc1ncnc2N(CCOc1c(CC=C)cccc1)C)C
• Canonical SMILES: C=CCc1ccccc1OCCN(c1ncnc2c1nc(o2)C)C
• InChI: InChI=1S/C18H20N4O2/c1-4-7-14-8-5-6-9-15(14)23-11-10-22(3)17-16-18(20-12-19-17)24-13(2)21-16/h4-6,8-9,12H,1,7,10-11H2,2-3H3
• InChIKey: JWZOVHHKIIBHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3317924
• LogD (pH = 7.4): 3.332001
• Log P: 3.3320036
• Molar Refractivity: 93.3623 cm^3
• Polarizability: 35.360905 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.49
• LOG S: -4.55
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 7