5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase ID: 856391
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: N1(C(=O)c2cnc(nc2)c2sccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H18N4OS/c1-2-14-15-5-3-7-21(15)8-9-22(14)18(23)13-11-19-17(20-12-13)16-6-4-10-24-16/h3-7,10-12,14H,2,8-9H2,1H3
• InChIKey: PYVLGQITLIFMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(thiophen-2-yl)pyrimidine
• Synonyms: 1-ethyl-2-{[2-(2-thienyl)-5-pyrimidinyl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8776739
• LogD (pH = 7.4): 2.877674
• Log P: 2.877674
• Molar Refractivity: 105.0145 cm^3
• Polarizability: 36.10253 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.0
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3