(2S)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-methylpentan-1-ol

• ChemBase ID: 726217
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: n12c(cc(nc1ccn2)CC)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](Nc1cc(CC)nc2n1ncc2)CC(C)C
• InChI: InChI=1S/C14H22N4O/c1-4-11-8-14(17-12(9-19)7-10(2)3)18-13(16-11)5-6-15-18/h5-6,8,10,12,17,19H,4,7,9H2,1-3H3/t12-/m0/s1
• InChIKey: AKAXRBFBVUAQBL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-methylpentan-1-ol
• IUPAC Traditional name: (2S)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-methylpentan-1-ol
• Synonyms: (2S)-2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-4-methyl-1-pentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10561
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0274835
• LogD (pH = 7.4): 2.0275304
• Log P: 2.027531
• Molar Refractivity: 86.8238 cm^3
• Polarizability: 28.795492 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -3.37
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 6