2-(4-tert-butylphenoxymethyl)-5-(2,3-dihydro-1H-isoindole-2-carbonyl)pyrimidin-4-ol

• ChemBase ID: 547822
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(=O)c2c(nc(nc2)COc2ccc(C(C)(C)C)cc2)O)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-24(2,3)18-8-10-19(11-9-18)30-15-21-25-12-20(22(28)26-21)23(29)27-13-16-6-4-5-7-17(16)14-27/h4-12H,13-15H2,1-3H3,(H,25,26,28)
• InChIKey: HOIBMJYLCKHCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxymethyl)-5-(2,3-dihydro-1H-isoindole-2-carbonyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(4-tert-butylphenoxymethyl)-5-(1,3-dihydroisoindole-2-carbonyl)pyrimidin-4-ol
• Synonyms: 2-[(4-tert-butylphenoxy)methyl]-5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3612185
• LogD (pH = 7.4): 5.3609295
• Log P: 5.3612223
• Molar Refractivity: 116.3081 cm^3
• Polarizability: 43.91983 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -5.0
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5