6-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-9H-purin-2-amine

• ChemBase ID: 587608
• Molecular Formular: C17H17FN8
• Molecular Mass: 352.3688832
• Monoisotopic Mass: 352.1560208
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C17H17FN8/c18-10-1-2-11-12(7-10)23-14(22-11)9-3-5-26(6-4-9)16-13-15(21-8-20-13)24-17(19)25-16/h1-2,7-9H,3-6H2,(H,22,23)(H3,19,20,21,24,25)
• InChIKey: GRWWHVMTCNQFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-9H-purin-2-amine
• IUPAC Traditional name: 6-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-9H-purin-2-amine
• Synonyms: 6-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7325535
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4852087
• LogD (pH = 7.4): 2.0323596
• Log P: 2.0775442
• Molar Refractivity: 96.3377 cm^3
• Polarizability: 36.44553 Å^3
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.72
• LOG S: -5.2
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 2