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

• ChemBase ID: 465196
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H]1c2c(C[C@@H]1O)cccc2)C
• Canonical SMILES: Cc1cc(N[C@H]2[C@@H](O)Cc3c2cccc3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H20N4O/c1-10-8-16(22-18(19-10)11(2)12(3)21-22)20-17-14-7-5-4-6-13(14)9-15(17)23/h4-8,15,17,20,23H,9H2,1-3H3/t15-,17+/m0/s1
• InChIKey: HMLXWJAKNWXPDD-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.184673
• LogD (pH = 7.4): 2.184993
• Log P: 2.1849973
• Molar Refractivity: 100.9998 cm^3
• Polarizability: 33.73227 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: 2.84
• LOG S: -3.87
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 2