4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 468875
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1nc(nc(c1)C(C)C)N
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H20FN5O2/c1-11(2)14-9-15(23-18(21)22-14)16-24-17(25-27-16)19(7-8-26-10-19)12-3-5-13(20)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H2,21,22,23)
• InChIKey: RZUPZPYGESPMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-6-isopropylpyrimidin-2-amine
• Synonyms: 4-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}-6-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.120771
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9270964
• LogD (pH = 7.4): 3.927154
• Log P: 3.9271548
• Molar Refractivity: 120.4342 cm^3
• Polarizability: 37.074413 Å^3
• Polar Surface Area: 99.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.68
• LOG S: -5.04
• Polar Surface Area: 99.95 Å^2
• Rotatable Bonds: 4