N2-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-fluoro-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 524126
• Molecular Formular: C13H19FN4
• Molecular Mass: 250.3151632
• Monoisotopic Mass: 250.15937485
• SMILES: n1c(N[C@@H]2[C@@H]3[C@H](CC2)CCC3)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C13H19FN4/c1-15-12-10(14)7-16-13(18-12)17-11-6-5-8-3-2-4-9(8)11/h7-9,11H,2-6H2,1H3,(H2,15,16,17,18)/t8-,9-,11-/m0/s1
• InChIKey: QTRDQFROZYHZHA-QXEWZRGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-fluoro-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(1S,3aS,6aS)-octahydropentalen-1-yl]-5-fluoro-N4-methylpyrimidine-2,4-diamine
• Synonyms: 5-fluoro-N~4~-methyl-N~2~-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.610992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1852405
• LogD (pH = 7.4): 2.3952386
• Log P: 2.3987737
• Molar Refractivity: 71.818 cm^3
• Polarizability: 25.622257 Å^3
• Polar Surface Area: 49.84 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: 2.04
• LOG S: -2.77
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3