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

• ChemBase ID: 698071
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: c1(n2c(nc(c1)CCC)ccn2)N[C@H](C(=O)N)CO
• Canonical SMILES: CCCc1cc(N[C@H](C(=O)N)CO)n2c(n1)ccn2
• InChI: InChI=1S/C12H17N5O2/c1-2-3-8-6-11(16-9(7-18)12(13)19)17-10(15-8)4-5-14-17/h4-6,9,16,18H,2-3,7H2,1H3,(H2,13,19)/t9-/m0/s1
• InChIKey: OGDJPOQNRTUNJZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693227
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.31564865
• LogD (pH = 7.4): -0.31558937
• Log P: -0.3155886
• Molar Refractivity: 80.9845 cm^3
• Polarizability: 26.377367 Å^3
• Polar Surface Area: 105.54 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: 0.94
• LOG S: -1.92
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 6