propyl[(4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]amine

• ChemBase ID: 460862
• Molecular Formular: C17H19N3
• Molecular Mass: 265.35286
• Monoisotopic Mass: 265.15789762
• SMILES: c12c([nH]cc2)nccc1c1ccc(cc1)CNCCC
• Canonical SMILES: CCCNCc1ccc(cc1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C17H19N3/c1-2-9-18-12-13-3-5-14(6-4-13)15-7-10-19-17-16(15)8-11-20-17/h3-8,10-11,18H,2,9,12H2,1H3,(H,19,20)
• InChIKey: KJQLDELFOQFZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl[(4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]amine
• IUPAC Traditional name: propyl[(4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]amine
• Synonyms: N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.204592
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.056786217
• LogD (pH = 7.4): 0.9274066
• Log P: 3.306702
• Molar Refractivity: 82.597 cm^3
• Polarizability: 33.975266 Å^3
• Polar Surface Area: 40.71 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: 4.05
• LOG S: -3.59
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5