5-(4,4-difluoropiperidine-1-carbonyl)-N-ethylpyrimidin-2-amine

• ChemBase ID: 636963
• Molecular Formular: C12H16F2N4O
• Molecular Mass: 270.2784464
• Monoisotopic Mass: 270.12921759
• SMILES: C(=O)(N1CCC(CC1)(F)F)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C12H16F2N4O/c1-2-15-11-16-7-9(8-17-11)10(19)18-5-3-12(13,14)4-6-18/h7-8H,2-6H2,1H3,(H,15,16,17)
• InChIKey: QHDBGTLRAKJNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,4-difluoropiperidine-1-carbonyl)-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-(4,4-difluoropiperidine-1-carbonyl)-N-ethylpyrimidin-2-amine
• Synonyms: 5-[(4,4-difluoro-1-piperidinyl)carbonyl]-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92573667
• LogD (pH = 7.4): 0.9258229
• Log P: 0.925824
• Molar Refractivity: 68.0851 cm^3
• Polarizability: 24.278568 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.59
• LOG S: -1.98
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3