(1R,2S)-1-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 421569
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c12c(c(nc(n2)C)N[C@@H]2c3c(C[C@@H]2O)cccc3)c(nn1C)C
• Canonical SMILES: Cc1nc(N[C@H]2[C@@H](O)Cc3c2cccc3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H19N5O/c1-9-14-16(18-10(2)19-17(14)22(3)21-9)20-15-12-7-5-4-6-11(12)8-13(15)23/h4-7,13,15,23H,8H2,1-3H3,(H,18,19,20)/t13-,15+/m0/s1
• InChIKey: YFCWUZXETSBWMO-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-indanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7886636
• LogD (pH = 7.4): 1.9156799
• Log P: 1.9175671
• Molar Refractivity: 101.1841 cm^3
• Polarizability: 33.540615 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -2.78
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 2