3-(4-methyl-1,3-thiazol-5-yl)-1-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one

• ChemBase ID: 515558
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: N1(C(c2n(ccc2)CC1)c1cnccc1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1CCn2c(C1c1cccnc1)ccc2)CCc1scnc1C
• InChI: InChI=1S/C19H20N4OS/c1-14-17(25-13-21-14)6-7-18(24)23-11-10-22-9-3-5-16(22)19(23)15-4-2-8-20-12-15/h2-5,8-9,12-13,19H,6-7,10-11H2,1H3
• InChIKey: OPXSGAZDGPRCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[1-(pyridin-3-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[1-(pyridin-3-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl]propan-1-one
• Synonyms: 2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(3-pyridinyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8984655
• LogD (pH = 7.4): 1.9607818
• Log P: 1.9616519
• Molar Refractivity: 97.6227 cm^3
• Polarizability: 37.381416 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -2.34
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4