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

• ChemBase ID: 755803
• Molecular Formular: C17H18N8
• Molecular Mass: 334.37842
• Monoisotopic Mass: 334.16544262
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Nc1nc2[nH]cnc2c(n1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H18N8/c18-17-23-15-13(19-9-20-15)16(24-17)25-7-3-4-10(8-25)14-21-11-5-1-2-6-12(11)22-14/h1-2,5-6,9-10H,3-4,7-8H2,(H,21,22)(H3,18,19,20,23,24)
• InChIKey: KGCUVBOHKHQEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.725536
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5736976
• LogD (pH = 7.4): 2.0552769
• Log P: 2.0907497
• Molar Refractivity: 95.9673 cm^3
• Polarizability: 36.77985 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: 2.55
• LOG S: -4.93
• Polar Surface Area: 112.4 Å^2
• Rotatable Bonds: 2