1-({[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclohexan-1-ol

• ChemBase ID: 492639
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: n12c(nc(cc1NCC1(O)CCCCC1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCC2(O)CCCCC2)n2c(n1)ccn2)C
• InChI: InChI=1S/C16H24N4O/c1-12(2)13-10-15(20-14(19-13)6-9-18-20)17-11-16(21)7-4-3-5-8-16/h6,9-10,12,17,21H,3-5,7-8,11H2,1-2H3
• InChIKey: MFZCQTXPHSGTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclohexan-1-ol
• IUPAC Traditional name: 1-[({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]cyclohexan-1-ol
• Synonyms: 1-{[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6228251
• LogD (pH = 7.4): 2.6228707
• Log P: 2.6228714
• Molar Refractivity: 94.2097 cm^3
• Polarizability: 31.74906 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: 2.91
• LOG S: -3.79
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 4