(1R,2S)-1-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 850154
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: n12c(nc(cc1N[C@@H]1c3c(C[C@@H]1O)cccc3)C)cc(n2)C
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1cc(C)nc3n1nc(c3)C)cccc2
• InChI: InChI=1S/C17H18N4O/c1-10-7-16(21-15(18-10)8-11(2)20-21)19-17-13-6-4-3-5-12(13)9-14(17)22/h3-8,14,17,19,22H,9H2,1-2H3/t14-,17+/m0/s1
• InChIKey: JOURKNKPAQBRDN-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-indanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.671193
• LogD (pH = 7.4): 1.671571
• Log P: 1.6715759
• Molar Refractivity: 95.9586 cm^3
• Polarizability: 31.971825 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.38
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 2