N4-[(1R,3R)-3-aminocyclopentyl]-6-[(4-fluorophenyl)sulfanyl]pyrimidine-2,4-diamine

• ChemBase ID: 830255
• Molecular Formular: C15H18FN5S
• Molecular Mass: 319.4003232
• Monoisotopic Mass: 319.12669482
• SMILES: n1c(nc(cc1N[C@H]1C[C@H](N)CC1)Sc1ccc(F)cc1)N
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1cc(Sc2ccc(cc2)F)nc(n1)N
• InChI: InChI=1S/C15H18FN5S/c16-9-1-5-12(6-2-9)22-14-8-13(20-15(18)21-14)19-11-4-3-10(17)7-11/h1-2,5-6,8,10-11H,3-4,7,17H2,(H3,18,19,20,21)/t10-,11-/m1/s1
• InChIKey: MQWRYZUVOIOJKQ-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1R,3R)-3-aminocyclopentyl]-6-[(4-fluorophenyl)sulfanyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(1R,3R)-3-aminocyclopentyl]-6-[(4-fluorophenyl)sulfanyl]pyrimidine-2,4-diamine
• Synonyms: N~4~-[(1R*,3R*)-3-aminocyclopentyl]-6-[(4-fluorophenyl)thio]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.521626
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4766747
• LogD (pH = 7.4): 0.1020425
• Log P: 2.6810477
• Molar Refractivity: 90.7866 cm^3
• Polarizability: 33.1269 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.76
• LOG S: -3.73
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 4