5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase ID: 567390
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: C(=O)(N1C(c2noc(c2)C)CCC1)c1c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCCC1c1noc(c1)C
• InChI: InChI=1S/C20H20N4O3/c1-12-5-7-14(8-6-12)18-21-11-15(19(25)22-18)20(26)24-9-3-4-17(24)16-10-13(2)27-23-16/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,21,22,25)
• InChIKey: IHUMKUDUIGWJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• Synonyms: 5-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.779102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.198104
• LogD (pH = 7.4): 4.1979327
• Log P: 4.1981087
• Molar Refractivity: 112.3092 cm^3
• Polarizability: 38.01369 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.32
• LOG S: -2.98
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3