(2S)-2-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}formamido)-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 459825
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cc(C)n2c(n1)cc(n2)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H19N5O3/c1-10-7-16-20-15(8-11(2)23(16)22-10)18(26)21-14(17(19)25)9-12-3-5-13(24)6-4-12/h3-8,14,24H,9H2,1-2H3,(H2,19,25)(H,21,26)/t14-/m0/s1
• InChIKey: PHTUPKWSOOJAQJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}formamido)-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}formamido)-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503948
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0364041
• LogD (pH = 7.4): 1.0332491
• Log P: 1.0366368
• Molar Refractivity: 106.1185 cm^3
• Polarizability: 35.730904 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: 0.88
• LOG S: -1.95
• Polar Surface Area: 122.61 Å^2
• Rotatable Bonds: 5