N4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pyrimidine-4,6-diamine

• ChemBase ID: 443174
• Molecular Formular: C16H20FN5
• Molecular Mass: 301.3619032
• Monoisotopic Mass: 301.17027389
• SMILES: c1(ncnc(c1)N)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Nc1ncnc(c1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C16H20FN5/c17-14-6-2-1-4-12(14)9-22-7-3-5-13(10-22)21-16-8-15(18)19-11-20-16/h1-2,4,6,8,11,13H,3,5,7,9-10H2,(H3,18,19,20,21)
• InChIKey: PEGIDGLEQYANBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pyrimidine-4,6-diamine
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-4,6-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.162516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0427272
• LogD (pH = 7.4): 1.658147
• Log P: 2.2338867
• Molar Refractivity: 88.3028 cm^3
• Polarizability: 31.906872 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -1.63
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4