3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(methylsulfanyl)pyridine

• ChemBase ID: 857025
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: N1(C(=O)c2c(nccc2)SC)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cccnc1SC
• InChI: InChI=1S/C16H19N3OS/c1-3-13-14-7-5-9-18(14)10-11-19(13)16(20)12-6-4-8-17-15(12)21-2/h4-9,13H,3,10-11H2,1-2H3
• InChIKey: PVXVWNOSVFQJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(methylsulfanyl)pyridine
• IUPAC Traditional name: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(methylsulfanyl)pyridine
• Synonyms: 1-ethyl-2-{[2-(methylthio)-3-pyridinyl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.991574
• LogD (pH = 7.4): 2.991844
• Log P: 2.9918473
• Molar Refractivity: 86.9647 cm^3
• Polarizability: 32.9437 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.05
• LOG S: -4.0
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3