3-methoxy-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine

• ChemBase ID: 470152
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c12c(ccn1C)c(c1cc(cnc1)OC)ccn2
• Canonical SMILES: COc1cncc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H13N3O/c1-17-6-4-13-12(3-5-16-14(13)17)10-7-11(18-2)9-15-8-10/h3-9H,1-2H3
• InChIKey: UVAITQKRYWAFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine
• IUPAC Traditional name: 3-methoxy-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridine
• Synonyms: 4-(5-methoxy-3-pyridinyl)-1-methyl-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6802666
• LogD (pH = 7.4): 1.7168674
• Log P: 1.7173551
• Molar Refractivity: 69.2794 cm^3
• Polarizability: 28.353552 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -3.5
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2