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

• ChemBase ID: 344046
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: c12c(noc2CCN(c2cc(ncn2)C(C)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C19H19FN4O/c1-12(2)16-9-18(22-11-21-16)24-7-6-17-15(10-24)19(23-25-17)13-4-3-5-14(20)8-13/h3-5,8-9,11-12H,6-7,10H2,1-2H3
• InChIKey: FZTQAIDAOLLDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7839496
• LogD (pH = 7.4): 4.1166034
• Log P: 4.1231136
• Molar Refractivity: 95.59 cm^3
• Polarizability: 36.014805 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: 2.81
• LOG S: -4.07
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3