5-fluoro-2-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-ol

• ChemBase ID: 448409
• Molecular Formular: C12H14FN5O
• Molecular Mass: 263.2708632
• Monoisotopic Mass: 263.11823831
• SMILES: c1(nc(c(cn1)F)O)N1C(Cn2cncc2)CCC1
• Canonical SMILES: Fc1cnc(nc1O)N1CCCC1Cn1cncc1
• InChI: InChI=1S/C12H14FN5O/c13-10-6-15-12(16-11(10)19)18-4-1-2-9(18)7-17-5-3-14-8-17/h3,5-6,8-9H,1-2,4,7H2,(H,15,16,19)
• InChIKey: PMKYAQYFADSYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[2-(1H-imidazol-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-ol
• IUPAC Traditional name: 5-fluoro-2-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-4-ol
• Synonyms: 5-fluoro-2-[2-(1H-imidazol-1-ylmethyl)-1-pyrrolidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.313725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1111404
• LogD (pH = 7.4): 1.5747145
• Log P: 1.642651
• Molar Refractivity: 68.7594 cm^3
• Polarizability: 24.86745 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.08
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3