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

• ChemBase ID: 414483
• Molecular Formular: C17H21F2N5
• Molecular Mass: 333.3789464
• Monoisotopic Mass: 333.17650214
• SMILES: n1c(nc(cc1NC1CCN(Cc2cc(c(cc2)F)F)CC1)C)N
• Canonical SMILES: Cc1cc(NC2CCN(CC2)Cc2ccc(c(c2)F)F)nc(n1)N
• InChI: InChI=1S/C17H21F2N5/c1-11-8-16(23-17(20)21-11)22-13-4-6-24(7-5-13)10-12-2-3-14(18)15(19)9-12/h2-3,8-9,13H,4-7,10H2,1H3,(H3,20,21,22,23)
• InChIKey: SYNHGPNSWYHZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(3,4-difluorobenzyl)piperidin-4-yl]-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.04418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4915621
• LogD (pH = 7.4): 1.1171384
• Log P: 2.1348844
• Molar Refractivity: 92.964 cm^3
• Polarizability: 33.375355 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: 2.94
• LOG S: -2.89
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4