6-(4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazin-1-yl)-9H-purine

• ChemBase ID: 837537
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: c1(C(=O)N2CCN(c3c4c([nH]cn4)ncn3)CC2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H18N8O/c1-12-8-26-9-13(2-3-14(26)23-12)18(27)25-6-4-24(5-7-25)17-15-16(20-10-19-15)21-11-22-17/h2-3,8-11H,4-7H2,1H3,(H,19,20,21,22)
• InChIKey: IZASEEIFYCRQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazin-1-yl)-9H-purine
• IUPAC Traditional name: 6-(4-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazin-1-yl)-9H-purine
• Synonyms: 6-{4-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]piperazin-1-yl}-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86341
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5106304
• LogD (pH = 7.4): 0.20357877
• Log P: 0.25181922
• Molar Refractivity: 101.7892 cm^3
• Polarizability: 37.156944 Å^3
• Polar Surface Area: 95.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -3.28
• Polar Surface Area: 95.31 Å^2
• Rotatable Bonds: 2