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

• ChemBase ID: 356383
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c12c(noc2CCN(C(=O)c2c(nc(nc2)C(C)C)C)C1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-13(2)20-22-11-16(14(3)23-20)21(26)25-10-9-18-17(12-25)19(24-27-18)15-7-5-4-6-8-15/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: JVEJIRWBMUKGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-methyl-5-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrimidine
• Synonyms: 5-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.129201
• LogD (pH = 7.4): 3.1293132
• Log P: 3.1293147
• Molar Refractivity: 104.1277 cm^3
• Polarizability: 39.90388 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.4
• LOG S: -3.04
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3