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

• ChemBase ID: 714982
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H24N6O/c1-21-15-13(9-18-21)16(22-6-7-23-12(8-17)10-22)20-14(19-15)11-4-2-3-5-11/h9,11-12H,2-8,10,17H2,1H3
• InChIKey: MBRVZZGWYLUZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholin-2-yl)methanamine
• IUPAC Traditional name: (4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}morpholin-2-yl)methanamine
• Synonyms: 1-[4-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-morpholinyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3614529
• LogD (pH = 7.4): 0.011499396
• Log P: 1.7002319
• Molar Refractivity: 100.5682 cm^3
• Polarizability: 34.193268 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.43
• LOG S: -1.44
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 3