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

• ChemBase ID: 594967
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N[C@@H]1[C@H](O)CCC1
• Canonical SMILES: O[C@@H]1CCC[C@@H]1Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H18N4O/c22-15-8-4-7-13(15)19-17-11-14(12-5-2-1-3-6-12)20-16-9-10-18-21(16)17/h1-3,5-6,9-11,13,15,19,22H,4,7-8H2/t13-,15+/m0/s1
• InChIKey: VGXQOWNKTYLWKU-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5278769
• LogD (pH = 7.4): 2.5279152
• Log P: 2.5279157
• Molar Refractivity: 95.7596 cm^3
• Polarizability: 33.581123 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: 2.24
• LOG S: -3.26
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3