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

• ChemBase ID: 573998
• Molecular Formular: C23H19N5O
• Molecular Mass: 381.42986
• Monoisotopic Mass: 381.15896025
• SMILES: c1(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)nc2c(cc1CO)cccc2
• Canonical SMILES: OCc1cc2ccccc2nc1c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C23H19N5O/c29-14-16-11-15-5-1-2-7-20(15)27-22(16)19-12-21(28-23-18(19)8-10-25-23)26-13-17-6-3-4-9-24-17/h1-12,29H,13-14H2,(H2,25,26,28)
• InChIKey: MYJYMZZIKSZWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.595989
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1702483
• LogD (pH = 7.4): 3.2987773
• Log P: 3.3006864
• Molar Refractivity: 112.8824 cm^3
• Polarizability: 45.777184 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.99
• LOG S: -3.49
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 5