(3S)-3-{[1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}azepan-2-one

• ChemBase ID: 426481
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1C(=O)NCCCC1)c1ncccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1nc(nc2c1cnn2C)c1ccccn1
• InChI: InChI=1S/C17H19N7O/c1-24-16-11(10-20-24)14(21-13-7-3-5-9-19-17(13)25)22-15(23-16)12-6-2-4-8-18-12/h2,4,6,8,10,13H,3,5,7,9H2,1H3,(H,19,25)(H,21,22,23)/t13-/m0/s1
• InChIKey: LQFZYLLLNHGFEN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[1-methyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}azepan-2-one
• IUPAC Traditional name: (3S)-3-{[1-methyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}azepan-2-one
• Synonyms: (3S)-3-{[1-methyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759074
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4641484
• LogD (pH = 7.4): 1.4641979
• Log P: 1.4641987
• Molar Refractivity: 115.9863 cm^3
• Polarizability: 36.01051 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -2.02
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 3