5-fluoro-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase ID: 463444
• Molecular Formular: C13H17FN6O
• Molecular Mass: 292.3120832
• Monoisotopic Mass: 292.14478741
• SMILES: n1c(N2CCN(Cc3n(ccn3)C)CC2)ncc(c1O)F
• Canonical SMILES: Fc1cnc(nc1O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C13H17FN6O/c1-18-3-2-15-11(18)9-19-4-6-20(7-5-19)13-16-8-10(14)12(21)17-13/h2-3,8H,4-7,9H2,1H3,(H,16,17,21)
• InChIKey: RSBWSTHONOKQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC Traditional name: 5-fluoro-2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• Synonyms: 5-fluoro-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.316038
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32203776
• LogD (pH = 7.4): 0.99461997
• Log P: 1.0201247
• Molar Refractivity: 77.4489 cm^3
• Polarizability: 28.217518 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -1.68
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 3