N-{imidazo[1,2-a]pyridin-2-ylmethyl}-9H-purin-6-amine

• ChemBase ID: 841300
• Molecular Formular: C13H11N7
• Molecular Mass: 265.27334
• Monoisotopic Mass: 265.10759339
• SMILES: n1c2n(cc1CNc1c3c([nH]cn3)ncn1)cccc2
• Canonical SMILES: c1ccc2n(c1)cc(n2)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H11N7/c1-2-4-20-6-9(19-10(20)3-1)5-14-12-11-13(16-7-15-11)18-8-17-12/h1-4,6-8H,5H2,(H2,14,15,16,17,18)
• InChIKey: AQLVAILQBCLUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-9H-purin-6-amine
• IUPAC Traditional name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-9H-purin-6-amine
• Synonyms: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30316275
• LogD (pH = 7.4): 0.32854155
• Log P: 0.36293995
• Molar Refractivity: 76.0615 cm^3
• Polarizability: 27.73331 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -3.27
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 3