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

• ChemBase ID: 755641
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CC[C@@]2([C@H](C1)CCCC2)O)c1ccncc1
• InChI: InChI=1S/C20H24N6O/c1-25-18-16(12-22-25)19(24-17(23-18)14-5-9-21-10-6-14)26-11-8-20(27)7-3-2-4-15(20)13-26/h5-6,9-10,12,15,27H,2-4,7-8,11,13H2,1H3/t15-,20-/m0/s1
• InChIKey: FOLYAPXLMASWII-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470351
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2037427
• LogD (pH = 7.4): 2.2058008
• Log P: 2.205827
• Molar Refractivity: 126.004 cm^3
• Polarizability: 40.2039 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -2.98
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2