1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 719014
• Molecular Formular: C14H17FN6O2
• Molecular Mass: 320.3221832
• Monoisotopic Mass: 320.13970203
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C14H17FN6O2/c1-16-11-10(15)8-18-13(19-11)20-5-2-14(3-6-20,12(22)23)21-7-4-17-9-21/h4,7-9H,2-3,5-6H2,1H3,(H,22,23)(H,16,18,19)
• InChIKey: VOEVWVRWAYCMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.217312
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.33330983
• LogD (pH = 7.4): -0.88856447
• Log P: -0.27881736
• Molar Refractivity: 83.3175 cm^3
• Polarizability: 29.73843 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -2.94
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4