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

• ChemBase ID: 422746
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(n2c(nc(c1)COC)ccn2)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: COCc1cc(N[C@H](C(=O)N)Cc2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C17H19N5O2/c1-24-11-13-10-16(22-15(20-13)7-8-19-22)21-14(17(18)23)9-12-5-3-2-4-6-12/h2-8,10,14,21H,9,11H2,1H3,(H2,18,23)/t14-/m0/s1
• InChIKey: ROIQNDZJNMZHOH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.580356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0683763
• LogD (pH = 7.4): 1.0684211
• Log P: 1.0684217
• Molar Refractivity: 101.2853 cm^3
• Polarizability: 34.230095 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.86
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 7