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

• ChemBase ID: 681097
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1cc(nc3n1ncc3)C(C)C)cccc2
• InChI: InChI=1S/C18H20N4O/c1-11(2)14-10-17(22-16(20-14)7-8-19-22)21-18-13-6-4-3-5-12(13)9-15(18)23/h3-8,10-11,15,18,21,23H,9H2,1-2H3/t15-,18+/m0/s1
• InChIKey: GDRMXHPEINVNCB-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-[(5-isopropylpyrazolo[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): 2.7836823
• LogD (pH = 7.4): 2.7837272
• Log P: 2.783728
• Molar Refractivity: 100.5685 cm^3
• Polarizability: 33.892056 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