(4aS,8aS)-2-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 339128
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CC(c1nc(N2CC[C@@]3([C@H](C2)CCCC3)O)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H27N5O/c1-12(2)15-20-16-14(10-19-22(16)3)17(21-15)23-9-8-18(24)7-5-4-6-13(18)11-23/h10,12-13,24H,4-9,11H2,1-3H3/t13-,18-/m0/s1
• InChIKey: BTUBMGDLYUGDOB-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)octahydro-4a(2H)-isoquinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7817922
• LogD (pH = 7.4): 2.7818847
• Log P: 2.781886
• Molar Refractivity: 106.5756 cm^3
• Polarizability: 36.27236 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -2.77
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2