(2S)-3-phenyl-2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propanamide

• ChemBase ID: 437208
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H](C(=O)N)Cc1ccccc1)C
• Canonical SMILES: Cc1cc(N[C@H](C(=O)N)Cc2ccccc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H21N5O/c1-11-9-16(23-18(20-11)12(2)13(3)22-23)21-15(17(19)24)10-14-7-5-4-6-8-14/h4-9,15,21H,10H2,1-3H3,(H2,19,24)/t15-/m0/s1
• InChIKey: JCXRJRJPXVGIEJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.77358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8870046
• LogD (pH = 7.4): 1.8873307
• Log P: 1.8873348
• Molar Refractivity: 104.4646 cm^3
• Polarizability: 35.133938 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: 3.15
• LOG S: -4.25
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 5