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

• ChemBase ID: 513026
• Molecular Formular: C17H18ClN5
• Molecular Mass: 327.81132
• Monoisotopic Mass: 327.12507328
• SMILES: n1c(N2CCN(Cc3cnc(Cl)cc3)CC2)ccc2c1[nH]cc2
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18ClN5/c18-15-3-1-13(11-20-15)12-22-7-9-23(10-8-22)16-4-2-14-5-6-19-17(14)21-16/h1-6,11H,7-10,12H2,(H,19,21)
• InChIKey: BPSMMTIFPOEHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4991455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9127834
• LogD (pH = 7.4): 3.0464962
• Log P: 3.1024408
• Molar Refractivity: 94.0542 cm^3
• Polarizability: 35.73319 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -1.87
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3