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

• ChemBase ID: 785231
• Molecular Formular: C15H12N4O
• Molecular Mass: 264.28198
• Monoisotopic Mass: 264.10111102
• SMILES: c1(c(c2c3c(n(cc3)C)ncc2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H12N4O/c1-19-8-5-12-10(3-6-17-14(12)19)11-4-7-18-15(20-2)13(11)9-16/h3-8H,1-2H3
• InChIKey: OXEZCQHNVOQBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1601136
• LogD (pH = 7.4): 2.1678097
• Log P: 2.167909
• Molar Refractivity: 75.3145 cm^3
• Polarizability: 30.168266 Å^3
• Polar Surface Area: 63.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -3.99
• Polar Surface Area: 63.73 Å^2
• Rotatable Bonds: 2