N4-cyclopropyl-6-(3-fluorophenyl)pyrimidine-2,4-diamine

• ChemBase ID: 749391
• Molecular Formular: C13H13FN4
• Molecular Mass: 244.2675232
• Monoisotopic Mass: 244.11242466
• SMILES: n1c(nc(cc1NC1CC1)c1cc(F)ccc1)N
• Canonical SMILES: Fc1cccc(c1)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C13H13FN4/c14-9-3-1-2-8(6-9)11-7-12(16-10-4-5-10)18-13(15)17-11/h1-3,6-7,10H,4-5H2,(H3,15,16,17,18)
• InChIKey: OFDXUEUSZMVPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-cyclopropyl-6-(3-fluorophenyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-cyclopropyl-6-(3-fluorophenyl)pyrimidine-2,4-diamine
• Synonyms: N~4~-cyclopropyl-6-(3-fluorophenyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.751507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3510848
• LogD (pH = 7.4): 2.5053148
• Log P: 2.6081734
• Molar Refractivity: 70.0678 cm^3
• Polarizability: 26.205654 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.95
• LOG S: -3.5
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3