2-{4-methyl-6-[(oxan-2-ylmethyl)amino]pyrimidin-2-yl}phenol

• ChemBase ID: 819967
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(nc(cc(n1)C)NCC1OCCCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCC2CCCCO2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H21N3O2/c1-12-10-16(18-11-13-6-4-5-9-22-13)20-17(19-12)14-7-2-3-8-15(14)21/h2-3,7-8,10,13,21H,4-6,9,11H2,1H3,(H,18,19,20)
• InChIKey: FETXQMDOUWORMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-6-[(oxan-2-ylmethyl)amino]pyrimidin-2-yl}phenol
• IUPAC Traditional name: 2-{4-methyl-6-[(oxan-2-ylmethyl)amino]pyrimidin-2-yl}phenol
• Synonyms: 2-{4-methyl-6-[(tetrahydro-2H-pyran-2-ylmethyl)amino]pyrimidin-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.35677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8814926
• LogD (pH = 7.4): 2.8691034
• Log P: 3.055395
• Molar Refractivity: 98.0688 cm^3
• Polarizability: 33.331387 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -2.09
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4