1-[2-(1H-imidazol-1-yl)ethyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine

• ChemBase ID: 641708
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: n1c(N2CCN(CC2)CCn2cncc2)ccc2c1[nH]cc2
• Canonical SMILES: n1ccn(c1)CCN1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H20N6/c1-2-15(19-16-14(1)3-4-18-16)22-11-9-20(10-12-22)7-8-21-6-5-17-13-21/h1-6,13H,7-12H2,(H,18,19)
• InChIKey: OBJKWHVEIWTYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-1-yl)ethyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• IUPAC Traditional name: 1-[2-(imidazol-1-yl)ethyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• Synonyms: 6-{4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8027652
• LogD (pH = 7.4): 1.0611416
• Log P: 1.6783453
• Molar Refractivity: 87.6729 cm^3
• Polarizability: 33.286484 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -1.12
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4