2-[2-(2-propyl-1,3-thiazole-4-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine

• ChemBase ID: 483490
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: N1(C(=O)c2nc(sc2)CCC)C(c2n(ccc2)CC1)c1ncccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCn2c(C1c1ccccn1)ccc2
• InChI: InChI=1S/C19H20N4OS/c1-2-6-17-21-15(13-25-17)19(24)23-12-11-22-10-5-8-16(22)18(23)14-7-3-4-9-20-14/h3-5,7-10,13,18H,2,6,11-12H2,1H3
• InChIKey: AFFRIVZDGIKGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-propyl-1,3-thiazole-4-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• IUPAC Traditional name: 2-[2-(2-propyl-1,3-thiazole-4-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• Synonyms: 2-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1-(2-pyridinyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1553087
• LogD (pH = 7.4): 3.1607194
• Log P: 3.160789
• Molar Refractivity: 97.2902 cm^3
• Polarizability: 37.1852 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: 1.94
• LOG S: -2.13
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4