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

• ChemBase ID: 751341
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(n2c(nc(c1)CCC)ccn2)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: CCCc1cc(N[C@H]2[C@@H](O)Cc3c2cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C18H20N4O/c1-2-5-13-11-17(22-16(20-13)8-9-19-22)21-18-14-7-4-3-6-12(14)10-15(18)23/h3-4,6-9,11,15,18,21,23H,2,5,10H2,1H3/t15-,18+/m0/s1
• InChIKey: CIUHGCBFXSZHTE-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-({5-propylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-[(5-propylpyrazolo[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): 2.6852636
• LogD (pH = 7.4): 2.6853096
• Log P: 2.6853101
• Molar Refractivity: 100.595 cm^3
• Polarizability: 33.892456 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -3.99
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 4