7-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4H-chromen-4-one

• ChemBase ID: 543179
• Molecular Formular: C22H16N4O2
• Molecular Mass: 368.38804
• Monoisotopic Mass: 368.12732577
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(c(=O)cco2)cc1)NCc1ncccc1
• Canonical SMILES: O=c1ccoc2c1ccc(c2)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H16N4O2/c27-19-7-10-28-20-11-14(4-5-17(19)20)18-12-21(26-22-16(18)6-9-24-22)25-13-15-3-1-2-8-23-15/h1-12H,13H2,(H2,24,25,26)
• InChIKey: QKFWZXGSGKDNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4H-chromen-4-one
• IUPAC Traditional name: 7-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}chromen-4-one
• Synonyms: 7-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.902777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7161515
• LogD (pH = 7.4): 3.208337
• Log P: 3.2207658
• Molar Refractivity: 107.7473 cm^3
• Polarizability: 41.901115 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -2.64
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4