2-(4,4-difluoropiperidin-1-yl)-N-ethylpyrimidin-4-amine

• ChemBase ID: 500983
• Molecular Formular: C11H16F2N4
• Molecular Mass: 242.2683464
• Monoisotopic Mass: 242.13430297
• SMILES: n1c(N2CCC(CC2)(F)F)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C11H16F2N4/c1-2-14-9-3-6-15-10(16-9)17-7-4-11(12,13)5-8-17/h3,6H,2,4-5,7-8H2,1H3,(H,14,15,16)
• InChIKey: VZYCSUDALSLWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4-difluoropiperidin-1-yl)-N-ethylpyrimidin-4-amine
• IUPAC Traditional name: 2-(4,4-difluoropiperidin-1-yl)-N-ethylpyrimidin-4-amine
• Synonyms: 2-(4,4-difluoropiperidin-1-yl)-N-ethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1133127
• LogD (pH = 7.4): 2.179132
• Log P: 2.330333
• Molar Refractivity: 63.9554 cm^3
• Polarizability: 22.497677 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -3.11
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3