1-methyl-6-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 790845
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12c(c(=O)[nH]c(n1)CN1[C@H]3CN(C[C@@H](C1)CC3)C1CCOCC1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CN1C[C@H]3CC[C@@H]1CN(C3)C1CCOCC1)[nH]c2=O
• InChI: InChI=1S/C19H28N6O2/c1-23-18-16(8-20-23)19(26)22-17(21-18)12-25-10-13-2-3-15(25)11-24(9-13)14-4-6-27-7-5-14/h8,13-15H,2-7,9-12H2,1H3,(H,21,22,26)/t13-,15+/m0/s1
• InChIKey: VMOMMEVXLLQUOL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-methyl-6-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-methyl-6-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.15623
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4562964
• LogD (pH = 7.4): -1.7278275
• Log P: -0.86052567
• Molar Refractivity: 115.3226 cm^3
• Polarizability: 39.09196 Å^3
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.21
• LOG S: -2.95
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 3