(1R,2R)-2-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-methylcyclohexan-1-ol

• ChemBase ID: 675544
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: n12c(nc(cc1NC[C@@H]1[C@@](O)(C)CCCC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC[C@H]1CCCC[C@@]1(C)O)C
• InChI: InChI=1S/C16H24N4O/c1-11-8-14(20-15(18-11)9-12(2)19-20)17-10-13-6-4-5-7-16(13,3)21/h8-9,13,17,21H,4-7,10H2,1-3H3/t13-,16-/m1/s1
• InChIKey: XUSNYBQZTXAPBY-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-methylcyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-[({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-methylcyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-{[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1-methylcyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.750449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5270919
• LogD (pH = 7.4): 1.5274754
• Log P: 1.5274802
• Molar Refractivity: 94.3576 cm^3
• Polarizability: 31.670654 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: 2.87
• LOG S: -3.75
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3