6-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-9H-purin-2-amine

• ChemBase ID: 761776
• Molecular Formular: C17H20FN7
• Molecular Mass: 341.3860032
• Monoisotopic Mass: 341.1764219
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C17H20FN7/c18-13-4-1-3-12(9-13)10-24-5-2-6-25(8-7-24)16-14-15(21-11-20-14)22-17(19)23-16/h1,3-4,9,11H,2,5-8,10H2,(H3,19,20,21,22,23)
• InChIKey: IIYBZBIHXHOVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-9H-purin-2-amine
• Synonyms: 6-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.716117
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4979379
• LogD (pH = 7.4): 1.2701058
• Log P: 1.9110827
• Molar Refractivity: 96.7184 cm^3
• Polarizability: 35.57709 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -2.88
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 3