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

• ChemBase ID: 528844
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: N1(C(=O)c2c(nc(nc2)COc2ccccc2)O)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C19H19N5O4/c1-12-17(23-28-22-12)15-8-5-9-24(15)19(26)14-10-20-16(21-18(14)25)11-27-13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,11H2,1H3,(H,20,21,25)
• InChIKey: OHKFDZVSZTVWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558338
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6705396
• LogD (pH = 7.4): 2.6702504
• Log P: 2.6705434
• Molar Refractivity: 100.8138 cm^3
• Polarizability: 37.29993 Å^3
• Polar Surface Area: 114.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.27
• LOG S: -3.52
• Polar Surface Area: 114.47 Å^2
• Rotatable Bonds: 5