N-(2-methoxyethyl)-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 316873
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12nc(oc1ncnc2N(C/C=C/c1ccccc1)CCOC)C
• Canonical SMILES: COCCN(c1ncnc2c1nc(o2)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-14-21-16-17(19-13-20-18(16)24-14)22(11-12-23-2)10-6-9-15-7-4-3-5-8-15/h3-9,13H,10-12H2,1-2H3/b9-6+
• InChIKey: KMYGYEHKBZAVGY-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-(2-methoxyethyl)-2-methyl-N-[(2E)-3-phenylprop-2-en-1-yl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8766067
• LogD (pH = 7.4): 2.876794
• Log P: 2.8767965
• Molar Refractivity: 94.4975 cm^3
• Polarizability: 35.45207 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: 2.86
• LOG S: -4.0
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 7