3-{4-oxo-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanamide

• ChemBase ID: 354877
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c12c(ncn(c1=O)CCC(=O)N)sc(c2)CCC
• Canonical SMILES: CCCc1sc2c(c1)c(=O)n(cn2)CCC(=O)N
• InChI: InChI=1S/C12H15N3O2S/c1-2-3-8-6-9-11(18-8)14-7-15(12(9)17)5-4-10(13)16/h6-7H,2-5H2,1H3,(H2,13,16)
• InChIKey: MXAGDZSFOPTQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-oxo-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanamide
• IUPAC Traditional name: 3-{4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl}propanamide
• Synonyms: 3-(4-oxo-6-propylthieno[2,3-d]pyrimidin-3(4H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.232349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3369732
• LogD (pH = 7.4): 1.3378956
• Log P: 1.3379073
• Molar Refractivity: 70.8493 cm^3
• Polarizability: 25.916199 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.07
• LOG S: -2.05
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 5