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

• ChemBase ID: 524711
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H](C(=O)N)CO)C
• Canonical SMILES: OC[C@@H](C(=O)N)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C12H17N5O2/c1-6-4-10(15-9(5-18)11(13)19)17-12(14-6)7(2)8(3)16-17/h4,9,15,18H,5H2,1-3H3,(H2,13,19)/t9-/m0/s1
• InChIKey: GXNIDQARRBTQLJ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692784
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8162379
• LogD (pH = 7.4): -0.8159058
• Log P: -0.8159015
• Molar Refractivity: 81.3893 cm^3
• Polarizability: 26.224457 Å^3
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.79
• LOG S: -1.79
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 4