4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 414738
• Molecular Formular: C16H18FN7
• Molecular Mass: 327.3594232
• Monoisotopic Mass: 327.16077183
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C16H18FN7/c17-11-2-4-12(5-3-11)23-6-1-7-24(9-8-23)15-13-10-19-22-14(13)20-16(18)21-15/h2-5,10H,1,6-9H2,(H3,18,19,20,21,22)
• InChIKey: BMXTVAAWONDADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1511164
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7263487
• LogD (pH = 7.4): 1.6242871
• Log P: 2.2335224
• Molar Refractivity: 93.7089 cm^3
• Polarizability: 33.360332 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -4.24
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 2