(2S)-3-(4-hydroxyphenyl)-2-({6-methylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide

• ChemBase ID: 602322
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c12c(C(=O)N[C@H](C(=O)N)Cc3ccc(cc3)O)cnn1cc(cn2)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cnn2c1ncc(c2)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H17N5O3/c1-10-7-19-16-13(8-20-22(16)9-10)17(25)21-14(15(18)24)6-11-2-4-12(23)5-3-11/h2-5,7-9,14,23H,6H2,1H3,(H2,18,24)(H,21,25)/t14-/m0/s1
• InChIKey: IGLTUYYMSOECLZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-({6-methylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-({6-methylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)propanamide
• Synonyms: N-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.50377
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.83323026
• LogD (pH = 7.4): 0.8298898
• Log P: 0.83327633
• Molar Refractivity: 101.7905 cm^3
• Polarizability: 33.977337 Å^3
• Polar Surface Area: 122.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.15
• LOG S: -2.08
• Polar Surface Area: 122.61 Å^2
• Rotatable Bonds: 5