5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyrimidin-2-amine

• ChemBase ID: 382412
• Molecular Formular: C18H24FN5
• Molecular Mass: 329.4150632
• Monoisotopic Mass: 329.20157401
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2cnc(nc2)N)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H24FN5/c1-23(11-14-9-21-18(20)22-10-14)16-6-4-8-24(13-16)12-15-5-2-3-7-17(15)19/h2-3,5,7,9-10,16H,4,6,8,11-13H2,1H3,(H2,20,21,22)
• InChIKey: ILFLCUMMLLHEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]pyrimidin-2-amine
• Synonyms: 5-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8424443
• LogD (pH = 7.4): 0.93392897
• Log P: 2.1923764
• Molar Refractivity: 95.9707 cm^3
• Polarizability: 35.972965 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -1.5
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5