1-methyl-N-(1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 435884
• Molecular Formular: C11H13N5OS
• Molecular Mass: 263.31882
• Monoisotopic Mass: 263.08408106
• SMILES: N1(C(=O)Nc2scnn2)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)Nc1nncs1
• InChI: InChI=1S/C11H13N5OS/c1-8-9-3-2-4-15(9)5-6-16(8)11(17)13-10-14-12-7-18-10/h2-4,7-8H,5-6H2,1H3,(H,13,14,17)
• InChIKey: ZYXCQUDTXAEJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-(1,3,4-thiadiazol-2-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 1-methyl-N-1,3,4-thiadiazol-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.18729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97713464
• LogD (pH = 7.4): 0.97647053
• Log P: 0.97714335
• Molar Refractivity: 70.791 cm^3
• Polarizability: 25.447672 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.62
• LOG S: -1.65
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 1