2-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 475416
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2nc3[nH]ccc3cc2)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ccc2c(n1)[nH]cc2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H19N5/c1-2-6-16-15(5-1)21-19(22-16)14-4-3-11-24(12-14)17-8-7-13-9-10-20-18(13)23-17/h1-2,5-10,14H,3-4,11-12H2,(H,20,23)(H,21,22)
• InChIKey: LQHZFNPYYKZLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-3-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.27786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7059252
• LogD (pH = 7.4): 3.7316573
• Log P: 3.7592313
• Molar Refractivity: 94.6757 cm^3
• Polarizability: 37.46804 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.63
• LOG S: -4.87
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 2