(1S,2S)-1-phenyl-2-[(pyrimidin-4-yl)amino]propane-1,3-diol

• ChemBase ID: 664592
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: [C@@H](Nc1ncncc1)([C@H](c1ccccc1)O)CO
• Canonical SMILES: OC[C@@H]([C@H](c1ccccc1)O)Nc1ccncn1
• InChI: InChI=1S/C13H15N3O2/c17-8-11(16-12-6-7-14-9-15-12)13(18)10-4-2-1-3-5-10/h1-7,9,11,13,17-18H,8H2,(H,14,15,16)/t11-,13-/m0/s1
• InChIKey: KTTBEKZXKLKMNY-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-phenyl-2-[(pyrimidin-4-yl)amino]propane-1,3-diol
• IUPAC Traditional name: (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol
• Synonyms: (1S,2S)-1-phenyl-2-(pyrimidin-4-ylamino)propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.765396
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.37268287
• LogD (pH = 7.4): 0.5773552
• Log P: 0.58077437
• Molar Refractivity: 69.7672 cm^3
• Polarizability: 26.03175 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 1.31
• LOG S: -1.24