5-chloro-4-(4-{[2-(4-fluorophenyl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase ID: 348603
• Molecular Formular: C18H23ClFN5
• Molecular Mass: 363.8601232
• Monoisotopic Mass: 363.16260166
• SMILES: c1(nc(nc(c1Cl)C)N)N1CCC(CC1)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC1CCN(CC1)c1nc(N)nc(c1Cl)C
• InChI: InChI=1S/C18H23ClFN5/c1-12-16(19)17(24-18(21)23-12)25-10-7-15(8-11-25)22-9-6-13-2-4-14(20)5-3-13/h2-5,15,22H,6-11H2,1H3,(H2,21,23,24)
• InChIKey: HVJBDVGKTTXPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(4-{[2-(4-fluorophenyl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-chloro-4-(4-{[2-(4-fluorophenyl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• Synonyms: 5-chloro-4-(4-{[2-(4-fluorophenyl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.950706
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5346519
• LogD (pH = 7.4): 0.35746232
• Log P: 3.1371062
• Molar Refractivity: 101.2475 cm^3
• Polarizability: 37.35264 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: -4.0
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5