1,6-dimethyl-N-(1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 627451
• Molecular Formular: C12H15N5OS
• Molecular Mass: 277.3454
• Monoisotopic Mass: 277.09973113
• SMILES: c12n(c(cc2)C)CCN(C(=O)Nc2scnn2)C1C
• Canonical SMILES: CC1N(CCn2c1ccc2C)C(=O)Nc1nncs1
• InChI: InChI=1S/C12H15N5OS/c1-8-3-4-10-9(2)17(6-5-16(8)10)12(18)14-11-15-13-7-19-11/h3-4,7,9H,5-6H2,1-2H3,(H,14,15,18)
• InChIKey: WSQQSQZSRGUZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-N-(1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 1,6-dimethyl-N-(1,3,4-thiadiazol-2-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 1,6-dimethyl-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): 1.176696
• LogD (pH = 7.4): 1.1760318
• Log P: 1.1767046
• Molar Refractivity: 75.9407 cm^3
• Polarizability: 27.20077 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: 1.12
• LOG S: -2.18
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 1