(2S)-3-phenyl-2-({2-[(propan-2-yl)amino]pyrimidin-5-yl}formamido)propanamide

• ChemBase ID: 696021
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N[C@H](C(=O)N)Cc1ccccc1)C
• InChI: InChI=1S/C17H21N5O2/c1-11(2)21-17-19-9-13(10-20-17)16(24)22-14(15(18)23)8-12-6-4-3-5-7-12/h3-7,9-11,14H,8H2,1-2H3,(H2,18,23)(H,22,24)(H,19,20,21)/t14-/m0/s1
• InChIKey: OQDNYWNNEZKFKR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-({2-[(propan-2-yl)amino]pyrimidin-5-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-2-{[2-(isopropylamino)pyrimidin-5-yl]formamido}-3-phenylpropanamide
• Synonyms: N-{[2-(isopropylamino)pyrimidin-5-yl]carbonyl}-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.718689
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9450475
• LogD (pH = 7.4): 0.94512904
• Log P: 0.9451302
• Molar Refractivity: 93.0243 cm^3
• Polarizability: 34.382156 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.07
• LOG S: -2.5
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 7