N-(pyridin-3-ylmethyl)-4-(quinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 389468
• Molecular Formular: C22H17N5
• Molecular Mass: 351.40388
• Monoisotopic Mass: 351.14839557
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(nc1)cccc2)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1nc2[nH]ccc2c(c1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H17N5/c1-2-6-20-16(5-1)10-17(14-25-20)19-11-21(27-22-18(19)7-9-24-22)26-13-15-4-3-8-23-12-15/h1-12,14H,13H2,(H2,24,26,27)
• InChIKey: WMZNWRALLZYQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-4-(quinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4-(quinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-(3-pyridinylmethyl)-4-(3-quinolinyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 43.37844 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.025774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0829322
• LogD (pH = 7.4): 3.589651
• Log P: 3.6007137
• Molar Refractivity: 106.9607 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -4.13