2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase ID: 548197
• Molecular Formular: C14H17N3O3S2
• Molecular Mass: 339.43308
• Monoisotopic Mass: 339.07113342
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H17N3O3S2/c1-11-12-4-2-6-16(12)7-8-17(11)13(18)10-15-22(19,20)14-5-3-9-21-14/h2-6,9,11,15H,7-8,10H2,1H3
• InChIKey: HTLQZESFHDTWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• Synonyms: N-[2-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]thiophene-2-sulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0606619
• LogD (pH = 7.4): 1.0448755
• Log P: 1.0608679
• Molar Refractivity: 83.6739 cm^3
• Polarizability: 33.197296 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.67
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3