6-ethyl-3-[1-(pyrazin-2-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 853758
• Molecular Formular: C15H16N4OS
• Molecular Mass: 300.37874
• Monoisotopic Mass: 300.10448215
• SMILES: c12c(ncn(c1=O)C(Cc1nccnc1)C)sc(c2)CC
• Canonical SMILES: CC(n1cnc2c(c1=O)cc(s2)CC)Cc1cnccn1
• InChI: InChI=1S/C15H16N4OS/c1-3-12-7-13-14(21-12)18-9-19(15(13)20)10(2)6-11-8-16-4-5-17-11/h4-5,7-10H,3,6H2,1-2H3
• InChIKey: YFWMDFHQUHEUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-[1-(pyrazin-2-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-3-[1-(pyrazin-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-ethyl-3-(1-methyl-2-pyrazin-2-ylethyl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0085964
• LogD (pH = 7.4): 2.009462
• Log P: 2.009473
• Molar Refractivity: 82.5369 cm^3
• Polarizability: 30.61629 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -2.49
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 4