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

• ChemBase ID: 679558
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12c(ccn1C)c(c1ncc(CN3CCOCC3)cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C18H20N4O/c1-21-7-5-16-15(4-6-19-18(16)21)17-3-2-14(12-20-17)13-22-8-10-23-11-9-22/h2-7,12H,8-11,13H2,1H3
• InChIKey: ZIUBHHJCHCLDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)methyl]morpholine
• Synonyms: 1-methyl-4-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7632047
• LogD (pH = 7.4): 1.9060892
• Log P: 1.9837731
• Molar Refractivity: 90.0614 cm^3
• Polarizability: 36.532177 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -1.88
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3