(2S)-2-[(6-ethylpyrimidin-4-yl)amino]-3-phenylpropan-1-ol

• ChemBase ID: 383834
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(ncnc(c1)CC)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Nc1ncnc(c1)CC)Cc1ccccc1
• InChI: InChI=1S/C15H19N3O/c1-2-13-9-15(17-11-16-13)18-14(10-19)8-12-6-4-3-5-7-12/h3-7,9,11,14,19H,2,8,10H2,1H3,(H,16,17,18)/t14-/m0/s1
• InChIKey: QEUKWVFOAHVKTL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(6-ethylpyrimidin-4-yl)amino]-3-phenylpropan-1-ol
• IUPAC Traditional name: (2S)-2-[(6-ethylpyrimidin-4-yl)amino]-3-phenylpropan-1-ol
• Synonyms: (2S)-2-[(6-ethylpyrimidin-4-yl)amino]-3-phenylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8238773
• LogD (pH = 7.4): 2.3194022
• Log P: 2.3316765
• Molar Refractivity: 77.7781 cm^3
• Polarizability: 28.93961 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -3.48
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6