(2S)-2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-phenylpropanamide

• ChemBase ID: 863233
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(n2c(nc(c1)C)ccn2)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](Nc1cc(C)nc2n1ncc2)Cc1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-11-9-15(21-14(19-11)7-8-18-21)20-13(16(17)22)10-12-5-3-2-4-6-12/h2-9,13,20H,10H2,1H3,(H2,17,22)/t13-/m0/s1
• InChIKey: ISKKUZSGQAWMKB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-phenylpropanamide
• Synonyms: N-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2424875
• LogD (pH = 7.4): 1.2425425
• Log P: 1.2425432
• Molar Refractivity: 94.8319 cm^3
• Polarizability: 31.61341 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.26
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 5