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

• ChemBase ID: 779017
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: c1(n2c(nc(c1)CC)ccn2)N[C@@H]1[C@H](O)CCC1
• Canonical SMILES: CCc1cc(N[C@H]2CCC[C@H]2O)n2c(n1)ccn2
• InChI: InChI=1S/C13H18N4O/c1-2-9-8-13(16-10-4-3-5-11(10)18)17-12(15-9)6-7-14-17/h6-8,10-11,16,18H,2-5H2,1H3/t10-,11+/m0/s1
• InChIKey: OHQJKAQWCDSMOS-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentan-1-ol
• IUPAC Traditional name: (1R,2S)-2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentan-1-ol
• Synonyms: (1R,2S)-2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3266985
• LogD (pH = 7.4): 1.3267454
• Log P: 1.326746
• Molar Refractivity: 80.2138 cm^3
• Polarizability: 26.232805 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.2
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3