N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoacetamide

• ChemBase ID: 844591
• Molecular Formular: C14H17N5O2S
• Molecular Mass: 319.38208
• Monoisotopic Mass: 319.11029581
• SMILES: N1(C(=O)C(=O)Nc2sc(nn2)CC)C(c2n(ccc2)CC1)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C14H17N5O2S/c1-3-11-16-17-14(22-11)15-12(20)13(21)19-8-7-18-6-4-5-10(18)9(19)2/h4-6,9H,3,7-8H2,1-2H3,(H,15,17,20)
• InChIKey: ISWCRTMYDUMOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoacetamide
• IUPAC Traditional name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoacetamide
• Synonyms: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.698811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2869138
• LogD (pH = 7.4): 1.2848727
• Log P: 1.286941
• Molar Refractivity: 84.799 cm^3
• Polarizability: 30.982391 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -2.85
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3