(1R,2R)-1-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 395776
• Molecular Formular: C15H16N4OS
• Molecular Mass: 300.37874
• Monoisotopic Mass: 300.10448215
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1Nc1sc3c(n1)n(nc3C)C)cccc2
• InChI: InChI=1S/C15H16N4OS/c1-8-13-14(19(2)18-8)17-15(21-13)16-12-10-6-4-3-5-9(10)7-11(12)20/h3-6,11-12,20H,7H2,1-2H3,(H,16,17)/t11-,12-/m1/s1
• InChIKey: XFEQPYKLSKXZMW-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2R)-1-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2R)-1-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.03406
• LogD (pH = 7.4): 2.034527
• Log P: 2.0345368
• Molar Refractivity: 94.0477 cm^3
• Polarizability: 31.359203 Å^3
• Polar Surface Area: 62.97 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: 2.21
• LOG S: -3.28
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2