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

• ChemBase ID: 411802
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(n2c(nc(c1)C)ccn2)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1cc(N2CC[C@@]3([C@H](C2)CCCC3)O)n2c(n1)ccn2
• InChI: InChI=1S/C16H22N4O/c1-12-10-15(20-14(18-12)5-8-17-20)19-9-7-16(21)6-3-2-4-13(16)11-19/h5,8,10,13,21H,2-4,6-7,9,11H2,1H3/t13-,16-/m0/s1
• InChIKey: NDHVFDROYLGXML-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.562954
• LogD (pH = 7.4): 1.563002
• Log P: 1.5630026
• Molar Refractivity: 92.1487 cm^3
• Polarizability: 31.024202 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.03
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 1