N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 859657
• Molecular Formular: C11H14FN5O
• Molecular Mass: 251.2601632
• Monoisotopic Mass: 251.11823831
• SMILES: c12c(onc2C)ncnc1NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C11H14FN5O/c1-6-9-10(15-5-16-11(9)18-17-6)14-4-8-2-7(12)3-13-8/h5,7-8,13H,2-4H2,1H3,(H,14,15,16)/t7-,8-/m0/s1
• InChIKey: ZGDGBUPEPCZGCP-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.801039
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.116559
• LogD (pH = 7.4): -1.5489379
• Log P: -0.1562181
• Molar Refractivity: 65.1048 cm^3
• Polarizability: 24.07031 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.07
• LOG S: -0.09
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3