2-[4-methyl-6-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)pyrimidin-2-yl]phenol

• ChemBase ID: 701279
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(nc(cc(n1)C)NCc1n(cnc1)CC(C)C)c1c(O)cccc1
• Canonical SMILES: CC(Cn1cncc1CNc1cc(C)nc(n1)c1ccccc1O)C
• InChI: InChI=1S/C19H23N5O/c1-13(2)11-24-12-20-9-15(24)10-21-18-8-14(3)22-19(23-18)16-6-4-5-7-17(16)25/h4-9,12-13,25H,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: OWZKHQGWYZXTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-6-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)pyrimidin-2-yl]phenol
• IUPAC Traditional name: 2-[4-methyl-6-({[3-(2-methylpropyl)imidazol-4-yl]methyl}amino)pyrimidin-2-yl]phenol
• Synonyms: 2-(4-{[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4030466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4650939
• LogD (pH = 7.4): 2.9727833
• Log P: 3.0831704
• Molar Refractivity: 111.2989 cm^3
• Polarizability: 37.85384 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -2.72
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6