(2S)-2-[(4-ethoxypyrimidin-2-yl)amino]-3-phenylpropanamide

• ChemBase ID: 662156
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1c(N[C@H](C(=O)N)Cc2ccccc2)nccc1OCC
• Canonical SMILES: CCOc1ccnc(n1)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C15H18N4O2/c1-2-21-13-8-9-17-15(19-13)18-12(14(16)20)10-11-6-4-3-5-7-11/h3-9,12H,2,10H2,1H3,(H2,16,20)(H,17,18,19)/t12-/m0/s1
• InChIKey: KGDZAHPVUZPEPA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-ethoxypyrimidin-2-yl)amino]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-[(4-ethoxypyrimidin-2-yl)amino]-3-phenylpropanamide
• Synonyms: (2S)-2-[(4-ethoxypyrimidin-2-yl)amino]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8362689
• LogD (pH = 7.4): 1.8902248
• Log P: 1.8910252
• Molar Refractivity: 81.4071 cm^3
• Polarizability: 30.374022 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.29
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7