[2-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methanol

• ChemBase ID: 591945
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: c1(nc(nc(c1)C)CCC)c1c(CO)cccc1
• Canonical SMILES: CCCc1nc(C)cc(n1)c1ccccc1CO
• InChI: InChI=1S/C15H18N2O/c1-3-6-15-16-11(2)9-14(17-15)13-8-5-4-7-12(13)10-18/h4-5,7-9,18H,3,6,10H2,1-2H3
• InChIKey: SEWCWXYVNZAKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methanol
• IUPAC Traditional name: [2-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methanol
• Synonyms: [2-(6-methyl-2-propylpyrimidin-4-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.103778
• LogD (pH = 7.4): 3.1078434
• Log P: 3.1078956
• Molar Refractivity: 72.7462 cm^3
• Polarizability: 29.199392 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -2.85
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 4