6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-9H-purin-2-amine

• ChemBase ID: 715054
• Molecular Formular: C17H22N8
• Molecular Mass: 338.41018
• Monoisotopic Mass: 338.19674274
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C17H22N8/c1-2-12-3-4-13(19-9-12)10-24-5-7-25(8-6-24)16-14-15(21-11-20-14)22-17(18)23-16/h3-4,9,11H,2,5-8,10H2,1H3,(H3,18,20,21,22,23)
• InChIKey: HDWGIRDGSZFHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-9H-purin-2-amine
• Synonyms: 6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.763619
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7204029
• LogD (pH = 7.4): 1.5546702
• Log P: 1.6491994
• Molar Refractivity: 98.5997 cm^3
• Polarizability: 36.776676 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -0.51
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4