(3R,4S)-4-{ethyl[(2-ethylpyrimidin-4-yl)methyl]amino}oxolan-3-ol

• ChemBase ID: 582078
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: N([C@@H]1[C@@H](O)COC1)(Cc1nc(ncc1)CC)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccnc(n1)CC
• InChI: InChI=1S/C13H21N3O2/c1-3-13-14-6-5-10(15-13)7-16(4-2)11-8-18-9-12(11)17/h5-6,11-12,17H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: GHSBKCKYFVGUCQ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{ethyl[(2-ethylpyrimidin-4-yl)methyl]amino}oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-{ethyl[(2-ethylpyrimidin-4-yl)methyl]amino}oxolan-3-ol
• Synonyms: (3R*,4S*)-4-{ethyl[(2-ethylpyrimidin-4-yl)methyl]amino}tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3619749
• LogD (pH = 7.4): 0.7158568
• Log P: 0.7814524
• Molar Refractivity: 69.4499 cm^3
• Polarizability: 27.14885 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: 0.0
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5