5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase ID: 660459
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C16H16N4O2S/c1-2-11-12-4-3-5-18(12)6-7-19(11)15(22)13-10-14(21)17-16-20(13)8-9-23-16/h3-5,8-11H,2,6-7H2,1H3
• InChIKey: KPACFUHBWGHYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• Synonyms: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5681529
• LogD (pH = 7.4): 1.5681534
• Log P: 1.5681534
• Molar Refractivity: 90.0536 cm^3
• Polarizability: 33.72004 Å^3
• Polar Surface Area: 57.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.94
• LOG S: -3.25
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 2