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

• ChemBase ID: 746547
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c12c(noc2CCN(C(=O)c2c(nc(nc2)C2CC2)C)C1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-13-16(11-22-20(23-13)15-7-8-15)21(26)25-10-9-18-17(12-25)19(24-27-18)14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3
• InChIKey: OXUJWSKJPDTTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-methyl-5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrimidine
• IUPAC Traditional name: 2-cyclopropyl-4-methyl-5-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrimidine
• Synonyms: 5-[(2-cyclopropyl-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): 2.6587853
• LogD (pH = 7.4): 2.658879
• Log P: 2.6588802
• Molar Refractivity: 102.3255 cm^3
• Polarizability: 39.17481 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: 0.89
• LOG S: -2.59
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3