N-[(2-chloro-6-fluorophenyl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 866195
• Molecular Formular: C16H12ClFN4
• Molecular Mass: 314.7446832
• Monoisotopic Mass: 314.0734523
• SMILES: c1(CNc2nc(c3ncccc3)ccn2)c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1CNc1nccc(n1)c1ccccn1)Cl
• InChI: InChI=1S/C16H12ClFN4/c17-12-4-3-5-13(18)11(12)10-21-16-20-9-7-15(22-16)14-6-1-2-8-19-14/h1-9H,10H2,(H,20,21,22)
• InChIKey: HRBCMEHFJBTSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-(2-chloro-6-fluorobenzyl)-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8715618
• LogD (pH = 7.4): 3.873745
• Log P: 3.8737729
• Molar Refractivity: 84.7312 cm^3
• Polarizability: 32.69197 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -4.28
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4