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

• ChemBase ID: 497184
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c1(c2c(nc(c1)NCc1ncccc1)[nH]cc2)c1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C20H18N4O/c1-13-5-6-18(25)17(10-13)16-11-19(24-20-15(16)7-9-22-20)23-12-14-4-2-3-8-21-14/h2-11,25H,12H2,1H3,(H2,22,23,24)
• InChIKey: MJXFCNKTTIXDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.907092
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.353786
• LogD (pH = 7.4): 3.7252345
• Log P: 3.7343872
• Molar Refractivity: 99.5393 cm^3
• Polarizability: 39.021442 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.67
• LOG S: -2.01
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4