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

• ChemBase ID: 863984
• Molecular Formular: C13H12N4S
• Molecular Mass: 256.32618
• Monoisotopic Mass: 256.0782674
• SMILES: c12c(ccn1C)c(c1nc(ncc1)SC)ccn2
• Canonical SMILES: CSc1nccc(n1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C13H12N4S/c1-17-8-5-10-9(3-6-14-12(10)17)11-4-7-15-13(16-11)18-2/h3-8H,1-2H3
• InChIKey: FQYWQQKGLWOFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8591757
• LogD (pH = 7.4): 2.8620057
• Log P: 2.862042
• Molar Refractivity: 73.9703 cm^3
• Polarizability: 29.85822 Å^3
• Polar Surface Area: 43.6 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: 3.02
• LOG S: -3.65
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2