1-methyl-2-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 857044
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: N1(C(=O)c2[nH]c3c(c2)scc3)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C15H15N3OS/c1-10-13-3-2-5-17(13)6-7-18(10)15(19)12-9-14-11(16-12)4-8-20-14/h2-5,8-10,16H,6-7H2,1H3
• InChIKey: XPALIRPCGHMTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-methyl-2-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-methyl-2-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.79696
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3696146
• LogD (pH = 7.4): 2.3681095
• Log P: 2.369634
• Molar Refractivity: 79.3791 cm^3
• Polarizability: 30.947786 Å^3
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.98
• LOG S: -3.83
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 1