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

• ChemBase ID: 752454
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c12nc(oc1ncnc2N(CC#Cc1ccccc1)CCOC)C
• Canonical SMILES: COCCN(c1ncnc2c1nc(o2)C)CC#Cc1ccccc1
• InChI: InChI=1S/C18H18N4O2/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/h3-5,7-8,13H,10-12H2,1-2H3
• InChIKey: RVWSQUJBMUXLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7405567
• LogD (pH = 7.4): 2.7407227
• Log P: 2.7407248
• Molar Refractivity: 89.8108 cm^3
• Polarizability: 34.516026 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: 2.2
• LOG S: -3.43
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 7