4-cyclopropyl-6-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine

• ChemBase ID: 497638
• Molecular Formular: C19H17FN4O
• Molecular Mass: 336.3628832
• Monoisotopic Mass: 336.1386394
• SMILES: c12c(noc2CCN(c2cc(C3CC3)ncn2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H17FN4O/c20-14-3-1-2-13(8-14)19-15-10-24(7-6-17(15)25-23-19)18-9-16(12-4-5-12)21-11-22-18/h1-3,8-9,11-12H,4-7,10H2
• InChIKey: ACGLTUGPKDMJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-6-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC Traditional name: 4-cyclopropyl-6-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• Synonyms: 5-(6-cyclopropylpyrimidin-4-yl)-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3603795
• LogD (pH = 7.4): 3.6539435
• Log P: 3.6593876
• Molar Refractivity: 93.7878 cm^3
• Polarizability: 35.290066 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -3.81
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3