6-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-9H-purine

• ChemBase ID: 694933
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: c12c(N3CC(c4n(ccn4)CCCC)CCC3)ncnc1[nH]cn2
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H23N7/c1-2-3-7-23-9-6-18-16(23)13-5-4-8-24(10-13)17-14-15(20-11-19-14)21-12-22-17/h6,9,11-13H,2-5,7-8,10H2,1H3,(H,19,20,21,22)
• InChIKey: QFAUWJCFVIJSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-9H-purine
• IUPAC Traditional name: 6-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-9H-purine
• Synonyms: 6-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.979701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.340315
• LogD (pH = 7.4): 2.160456
• Log P: 2.3837366
• Molar Refractivity: 94.1355 cm^3
• Polarizability: 35.434128 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.82
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5