N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-9H-purin-6-amine

• ChemBase ID: 400538
• Molecular Formular: C12H15N7
• Molecular Mass: 257.2944
• Monoisotopic Mass: 257.13889352
• SMILES: c12c([nH]cn1)ncnc2NCCCn1c(ncc1)C
• Canonical SMILES: Cc1nccn1CCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H15N7/c1-9-13-4-6-19(9)5-2-3-14-11-10-12(16-7-15-10)18-8-17-11/h4,6-8H,2-3,5H2,1H3,(H2,14,15,16,17,18)
• InChIKey: PWNJYJWOHVLCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-9H-purin-6-amine
• IUPAC Traditional name: N-[3-(2-methylimidazol-1-yl)propyl]-9H-purin-6-amine
• Synonyms: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.161669
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2973648
• LogD (pH = 7.4): -0.5618264
• Log P: -0.13935727
• Molar Refractivity: 73.3393 cm^3
• Polarizability: 26.965998 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.01
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5