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

• ChemBase ID: 575240
• Molecular Formular: C20H20F2N4O
• Molecular Mass: 370.3958064
• Monoisotopic Mass: 370.16051772
• SMILES: c12c(noc1CCN(C2)Cc1nc(ncc1)C(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(c1nccc(n1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H20F2N4O/c1-12(2)20-23-7-5-14(24-20)10-26-8-6-18-15(11-26)19(25-27-18)13-3-4-16(21)17(22)9-13/h3-5,7,9,12H,6,8,10-11H2,1-2H3
• InChIKey: NIOLZZZAWVNEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3694522
• LogD (pH = 7.4): 4.043636
• Log P: 4.064773
• Molar Refractivity: 99.1177 cm^3
• Polarizability: 37.918835 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.44
• LOG S: -2.12
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4