2-{[benzyl(methyl)amino]methyl}-4-(pyrimidin-2-yl)phenol

• ChemBase ID: 548543
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: c1(cc(c2ncccn2)ccc1O)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1ncccn1)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O/c1-22(13-15-6-3-2-4-7-15)14-17-12-16(8-9-18(17)23)19-20-10-5-11-21-19/h2-12,23H,13-14H2,1H3
• InChIKey: DAUWTWRCAHQNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[benzyl(methyl)amino]methyl}-4-(pyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-{[benzyl(methyl)amino]methyl}-4-(pyrimidin-2-yl)phenol
• Synonyms: 2-{[benzyl(methyl)amino]methyl}-4-(2-pyrimidinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5618787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64727753
• LogD (pH = 7.4): 2.1664627
• Log P: 2.4082825
• Molar Refractivity: 103.2696 cm^3
• Polarizability: 36.10223 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.02
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5