6-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-9H-purine

• ChemBase ID: 434649
• Molecular Formular: C16H19N9O
• Molecular Mass: 353.38176
• Monoisotopic Mass: 353.17125627
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H19N9O/c26-16(12-11-10(1-2-17-12)18-7-19-11)25-5-3-24(4-6-25)15-13-14(21-8-20-13)22-9-23-15/h7-9,12,17H,1-6H2,(H,18,19)(H,20,21,22,23)
• InChIKey: SUOSPYRABBJMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-9H-purine
• IUPAC Traditional name: 6-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-9H-purine
• Synonyms: 6-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-1-piperazinyl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.961904
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4579065
• LogD (pH = 7.4): -1.2848835
• Log P: -1.0765805
• Molar Refractivity: 95.0213 cm^3
• Polarizability: 35.724667 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.38
• LOG S: -1.91
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 2