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

• ChemBase ID: 850558
• Molecular Formular: C22H17N5
• Molecular Mass: 351.40388
• Monoisotopic Mass: 351.14839557
• SMILES: c12nc(cc(c1cc[nH]2)c1nc2c(cc1)cccc2)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1nc2[nH]ccc2c(c1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H17N5/c1-2-6-19-16(5-1)7-8-20(26-19)18-12-21(27-22-17(18)9-11-24-22)25-14-15-4-3-10-23-13-15/h1-13H,14H2,(H2,24,25,27)
• InChIKey: SUNDEJMCYNAPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7469473
• LogD (pH = 7.4): 3.982961
• Log P: 3.9865642
• Molar Refractivity: 106.5887 cm^3
• Polarizability: 43.3822 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -4.28
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4