2-{4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase ID: 769322
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(nc(c2c(O)cccc2)nc(c1)C)N1[C@H]2C[C@H](NC2)C1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C16H18N4O/c1-10-6-15(20-9-11-7-12(20)8-17-11)19-16(18-10)13-4-2-3-5-14(13)21/h2-6,11-12,17,21H,7-9H2,1H3/t11-,12-/m0/s1
• InChIKey: FXCRUPWKCIUWED-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC Traditional name: 2-{4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-2-yl}phenol
• Synonyms: 2-{4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-6-methylpyrimidin-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.335773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.62811196
• LogD (pH = 7.4): 0.95015675
• Log P: 1.1276114
• Molar Refractivity: 92.4401 cm^3
• Polarizability: 31.597494 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -0.23
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2