(1S,2S)-2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclohexan-1-ol

• ChemBase ID: 325582
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c23-16-9-5-4-8-14(16)20-18-12-15(13-6-2-1-3-7-13)21-17-10-11-19-22(17)18/h1-3,6-7,10-12,14,16,20,23H,4-5,8-9H2/t14-,16-/m0/s1
• InChIKey: UOUZEVFNCXCUSN-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.590041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9724455
• LogD (pH = 7.4): 2.9724839
• Log P: 2.9724844
• Molar Refractivity: 100.3606 cm^3
• Polarizability: 35.426083 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: 2.8
• LOG S: -3.84
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3