5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol

• ChemBase ID: 819348
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2c(nc(nc2)C)O)CCCC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H18FN5O2/c1-10-20-9-12(17(25)21-10)18(26)24-7-3-2-4-15(24)16-22-13-6-5-11(19)8-14(13)23-16/h5-6,8-9,15H,2-4,7H2,1H3,(H,22,23)(H,20,21,25)
• InChIKey: IHRNEBFSSIULSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methylpyrimidin-4-ol
• Synonyms: 5-{[2-(5-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]carbonyl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.820111
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0265722
• LogD (pH = 7.4): 3.1344492
• Log P: 3.1361997
• Molar Refractivity: 93.4667 cm^3
• Polarizability: 35.82875 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.41
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 2