5-fluoro-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-4-ol

• ChemBase ID: 562415
• Molecular Formular: C13H19FN4OS
• Molecular Mass: 298.3795632
• Monoisotopic Mass: 298.12636047
• SMILES: n1c(N2CCC(N3CCSCC3)CC2)ncc(c1O)F
• Canonical SMILES: Fc1cnc(nc1O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C13H19FN4OS/c14-11-9-15-13(16-12(11)19)18-3-1-10(2-4-18)17-5-7-20-8-6-17/h9-10H,1-8H2,(H,15,16,19)
• InChIKey: NQYSTQZDMLQNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-4-ol
• IUPAC Traditional name: 5-fluoro-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]pyrimidin-4-ol
• Synonyms: 5-fluoro-2-[4-(4-thiomorpholinyl)-1-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.369005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2236689
• LogD (pH = 7.4): 0.5228083
• Log P: 1.6581243
• Molar Refractivity: 80.4189 cm^3
• Polarizability: 29.710556 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -1.98
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2