6-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-9H-purin-2-amine

• ChemBase ID: 828061
• Molecular Formular: C20H22N8
• Molecular Mass: 374.44228
• Monoisotopic Mass: 374.19674274
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(c2n(ccn2)Cc2ccccc2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)c2nccn2Cc2ccccc2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C20H22N8/c21-20-25-17-16(23-13-24-17)19(26-20)27-9-6-15(7-10-27)18-22-8-11-28(18)12-14-4-2-1-3-5-14/h1-5,8,11,13,15H,6-7,9-10,12H2,(H3,21,23,24,25,26)
• InChIKey: LZMKMIWARINGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-9H-purin-2-amine
• IUPAC Traditional name: 6-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-9H-purin-2-amine
• Synonyms: 6-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.911431
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5232817
• LogD (pH = 7.4): 2.1939867
• Log P: 2.4782631
• Molar Refractivity: 109.6749 cm^3
• Polarizability: 40.63622 Å^3
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -4.18
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 4