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

• ChemBase ID: 829444
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)c1c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C20H20N4O4/c1-13-10-17(28-23-13)16-8-5-9-24(16)20(26)15-11-21-18(22-19(15)25)12-27-14-6-3-2-4-7-14/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H,21,22,25)
• InChIKey: FTMMYOCRRUKQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.557989
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9898124
• LogD (pH = 7.4): 2.9895272
• Log P: 2.9898205
• Molar Refractivity: 102.2098 cm^3
• Polarizability: 38.12903 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.6
• LOG S: -2.49
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 5