N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 676219
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: n1c(cc([nH]1)CNc1nc2[nH]ccc2cc1)C(C)(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)CNc1ccc2c(n1)[nH]cc2)(C)C
• InChI: InChI=1S/C15H19N5/c1-15(2,3)12-8-11(19-20-12)9-17-13-5-4-10-6-7-16-14(10)18-13/h4-8H,9H2,1-3H3,(H,19,20)(H2,16,17,18)
• InChIKey: MTZXIXCWUOOVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3856735
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5305688
• LogD (pH = 7.4): 3.1489909
• Log P: 3.168598
• Molar Refractivity: 81.9189 cm^3
• Polarizability: 30.640438 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.66
• LOG S: -3.44
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4