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

• ChemBase ID: 468471
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c12c(c(nc(n1)c1ccncc1)N[C@@H]1C(=O)NCCCC1)c(nn2C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-11-14-16(21-13-5-3-4-8-20-18(13)26)22-15(12-6-9-19-10-7-12)23-17(14)25(2)24-11/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,20,26)(H,21,22,23)/t13-/m0/s1
• InChIKey: ZCYQBVYKIQNECO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.800213
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.27566
• LogD (pH = 7.4): 1.2777861
• Log P: 1.2778134
• Molar Refractivity: 120.9498 cm^3
• Polarizability: 37.76145 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: -0.83
• LOG S: -2.36
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 3