2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1-(propan-2-yl)-1H-imidazole

• ChemBase ID: 629790
• Molecular Formular: C14H16N4
• Molecular Mass: 240.30364
• Monoisotopic Mass: 240.13749653
• SMILES: c1(n(ccn1)C(C)C)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: Cn1ccc2c1nccc2c1nccn1C(C)C
• InChI: InChI=1S/C14H16N4/c1-10(2)18-9-7-16-14(18)11-4-6-15-13-12(11)5-8-17(13)3/h4-10H,1-3H3
• InChIKey: ASDVEDFCQGVDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-isopropyl-2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}imidazole
• Synonyms: 4-(1-isopropyl-1H-imidazol-2-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8458518
• LogD (pH = 7.4): 2.334313
• Log P: 2.3488328
• Molar Refractivity: 81.9574 cm^3
• Polarizability: 28.293694 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.61
• LOG S: -3.18
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2