(4aS,8aS)-2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 526218
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1cc(N2CC[C@@]3([C@H](C2)CCCC3)O)n2c(n1)ccn2
• InChI: InChI=1S/C17H24N4O/c1-2-14-11-16(21-15(19-14)6-9-18-21)20-10-8-17(22)7-4-3-5-13(17)12-20/h6,9,11,13,22H,2-5,7-8,10,12H2,1H3/t13-,17-/m0/s1
• InChIKey: WHYFYSUJAXEFFC-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2634916
• LogD (pH = 7.4): 2.263538
• Log P: 2.2635386
• Molar Refractivity: 96.7756 cm^3
• Polarizability: 32.863132 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.59
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 2