2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(2-fluoro-4-methylphenyl)propanamide

• ChemBase ID: 411228
• Molecular Formular: C17H18FN5O2
• Molecular Mass: 343.3555232
• Monoisotopic Mass: 343.14445306
• SMILES: c12c(nc(nc1NC(C(=O)Nc1c(cc(cc1)C)F)C)C)oc(n2)C
• Canonical SMILES: Cc1ccc(c(c1)F)NC(=O)C(Nc1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C17H18FN5O2/c1-8-5-6-13(12(18)7-8)23-16(24)9(2)19-15-14-17(21-10(3)20-15)25-11(4)22-14/h5-7,9H,1-4H3,(H,23,24)(H,19,20,21)
• InChIKey: KQHHVGKZEOPQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(2-fluoro-4-methylphenyl)propanamide
• IUPAC Traditional name: 2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(2-fluoro-4-methylphenyl)propanamide
• Synonyms: 2-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]-N-(2-fluoro-4-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.589842
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9677684
• LogD (pH = 7.4): 2.967748
• Log P: 2.967775
• Molar Refractivity: 93.0258 cm^3
• Polarizability: 33.85544 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -3.76
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4