N4-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 854139
• Molecular Formular: C18H24FN5
• Molecular Mass: 329.4150632
• Monoisotopic Mass: 329.20157401
• SMILES: n1c(nc(cc1NCC(N1CCCCC1)c1ccc(cc1)F)C)N
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCCC1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C18H24FN5/c1-13-11-17(23-18(20)22-13)21-12-16(24-9-3-2-4-10-24)14-5-7-15(19)8-6-14/h5-8,11,16H,2-4,9-10,12H2,1H3,(H3,20,21,22,23)
• InChIKey: LWNNGERRCBLOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.04634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5150286
• LogD (pH = 7.4): 1.3256646
• Log P: 2.894154
• Molar Refractivity: 97.1278 cm^3
• Polarizability: 35.51064 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.69
• LOG S: -3.11
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5