1-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase ID: 788711
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12c(nc(nc1N1CCN(C(=O)COC)CCC1)C1CCCC1)n(nc2)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23-18-15(12-20-23)19(22-17(21-18)14-6-3-4-7-14)25-9-5-8-24(10-11-25)16(26)13-27-2/h12,14H,3-11,13H2,1-2H3
• InChIKey: QQFYICYKVWKHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethanone
• Synonyms: 6-cyclopentyl-4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.824701
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6523935
• LogD (pH = 7.4): 1.714159
• Log P: 1.7150066
• Molar Refractivity: 115.5138 cm^3
• Polarizability: 39.41665 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.23
• LOG S: -3.42
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4