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

• ChemBase ID: 400383
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c12c(n(cc2)C)nccc1c1ncccc1C
• Canonical SMILES: Cc1cccnc1c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H13N3/c1-10-4-3-7-15-13(10)11-5-8-16-14-12(11)6-9-17(14)2/h3-9H,1-2H3
• InChIKey: WPWSLRKRNJYVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7189062
• LogD (pH = 7.4): 2.7735515
• Log P: 2.7742982
• Molar Refractivity: 67.4854 cm^3
• Polarizability: 27.654642 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.2
• LOG S: -3.56
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1