(2S)-2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-(1H-imidazol-4-yl)propanamide

• ChemBase ID: 393433
• Molecular Formular: C18H16FN7O
• Molecular Mass: 365.3643432
• Monoisotopic Mass: 365.14003639
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N[C@H](C(=O)N)Cc1nc[nH]c1
• Canonical SMILES: NC(=O)[C@@H](Nc1cc(nc2n1ncc2)c1ccccc1F)Cc1c[nH]cn1
• InChI: InChI=1S/C18H16FN7O/c19-13-4-2-1-3-12(13)14-8-17(26-16(24-14)5-6-23-26)25-15(18(20)27)7-11-9-21-10-22-11/h1-6,8-10,15,25H,7H2,(H2,20,27)(H,21,22)/t15-/m0/s1
• InChIKey: DHQWKJUNJBJJHD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-(1H-imidazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-(1H-imidazol-4-yl)propanamide
• Synonyms: N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.085994
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.41595268
• LogD (pH = 7.4): 1.1480296
• Log P: 1.198304
• Molar Refractivity: 107.598 cm^3
• Polarizability: 37.29252 Å^3
• Polar Surface Area: 113.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.71
• LOG S: -3.32
• Polar Surface Area: 113.99 Å^2
• Rotatable Bonds: 6