(2S)-2-[(6-methoxypyrimidin-4-yl)amino]-3-phenylpropanamide

• ChemBase ID: 417154
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c1(ncnc(c1)OC)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: COc1ncnc(c1)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C14H16N4O2/c1-20-13-8-12(16-9-17-13)18-11(14(15)19)7-10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3,(H2,15,19)(H,16,17,18)/t11-/m0/s1
• InChIKey: JWEOLBHREWSPEX-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(6-methoxypyrimidin-4-yl)amino]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-[(6-methoxypyrimidin-4-yl)amino]-3-phenylpropanamide
• Synonyms: (2S)-2-[(6-methoxypyrimidin-4-yl)amino]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3748299
• LogD (pH = 7.4): 1.4488564
• Log P: 1.4498887
• Molar Refractivity: 77.026 cm^3
• Polarizability: 28.532364 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -2.73
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 6