N4-[2-(3-fluorophenyl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase ID: 826633
• Molecular Formular: C16H20FN5O
• Molecular Mass: 317.3613032
• Monoisotopic Mass: 317.16518851
• SMILES: n1c(cc(nc1N)NCCc1cc(F)ccc1)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CCNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C16H20FN5O/c17-13-3-1-2-12(10-13)4-5-19-14-11-15(21-16(18)20-14)22-6-8-23-9-7-22/h1-3,10-11H,4-9H2,(H3,18,19,20,21)
• InChIKey: FETDONIPBCBJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(3-fluorophenyl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(3-fluorophenyl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(3-fluorophenyl)ethyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.049334
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2327213
• LogD (pH = 7.4): 2.4685678
• Log P: 2.6066685
• Molar Refractivity: 91.2766 cm^3
• Polarizability: 32.175312 Å^3
• Polar Surface Area: 76.3 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: 3.29
• LOG S: -4.32
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5