N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidin-4-amine

• ChemBase ID: 594111
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](Nc2ncncc2)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1ccncn1
• InChI: InChI=1S/C13H16N4O2/c1-9-4-11(19-17-9)5-10-6-18-7-12(10)16-13-2-3-14-8-15-13/h2-4,8,10,12H,5-7H2,1H3,(H,14,15,16)/t10-,12+/m1/s1
• InChIKey: RMRFQNDFJGBLEV-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidin-4-amine
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.826275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11909188
• LogD (pH = 7.4): 0.332299
• Log P: 0.3359029
• Molar Refractivity: 72.0171 cm^3
• Polarizability: 26.154907 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -1.52
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4