3-[1-(thiophen-3-yl)propan-2-yl]-3,4-dihydropteridin-4-one

• ChemBase ID: 645578
• Molecular Formular: C13H12N4OS
• Molecular Mass: 272.32558
• Monoisotopic Mass: 272.07318202
• SMILES: n1(c(=O)c2c(nc1)nccn2)C(Cc1cscc1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)nccn2)Cc1cscc1
• InChI: InChI=1S/C13H12N4OS/c1-9(6-10-2-5-19-7-10)17-8-16-12-11(13(17)18)14-3-4-15-12/h2-5,7-9H,6H2,1H3
• InChIKey: BUSAXHAJCPYKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(thiophen-3-yl)propan-2-yl]-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 3-[1-(thiophen-3-yl)propan-2-yl]pteridin-4-one
• Synonyms: 3-[1-methyl-2-(3-thienyl)ethyl]pteridin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.703532
• LogD (pH = 7.4): 1.7035321
• Log P: 1.7035322
• Molar Refractivity: 74.316 cm^3
• Polarizability: 27.017633 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -1.64
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 3