N2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N4-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 511914
• Molecular Formular: C19H26FN5
• Molecular Mass: 343.4416432
• Monoisotopic Mass: 343.21722408
• SMILES: n1c(nccc1NC(C)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CC(Nc1ccnc(n1)NC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H26FN5/c1-14(2)22-18-9-10-21-19(24-18)23-16-7-5-11-25(13-16)12-15-6-3-4-8-17(15)20/h3-4,6,8-10,14,16H,5,7,11-13H2,1-2H3,(H2,21,22,23,24)
• InChIKey: TVFRAWDJZZTCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N4-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N4-isopropylpyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~4~-isopropyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868147
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7691353
• LogD (pH = 7.4): 2.9667351
• Log P: 3.3933024
• Molar Refractivity: 102.5961 cm^3
• Polarizability: 37.42752 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -2.96
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6