N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 407582
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: n1(c(cnc1)CNc1nc2[nH]ccc2cc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C15H19N5/c1-11(2)9-20-10-16-7-13(20)8-18-14-4-3-12-5-6-17-15(12)19-14/h3-7,10-11H,8-9H2,1-2H3,(H2,17,18,19)
• InChIKey: GFAZRHLTEZTKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1713147
• LogD (pH = 7.4): 2.2308686
• Log P: 2.2830164
• Molar Refractivity: 81.5333 cm^3
• Polarizability: 30.646856 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.86
• LOG S: -2.75
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5