5-methyl-3-[3-(1H-pyrazol-1-yl)propyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 758397
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: c12c(=O)n(cnc1scc2C)CCCn1nccc1
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)CCCn1cccn1
• InChI: InChI=1S/C13H14N4OS/c1-10-8-19-12-11(10)13(18)16(9-14-12)5-3-7-17-6-2-4-15-17/h2,4,6,8-9H,3,5,7H2,1H3
• InChIKey: HCDZTZNYPGMUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[3-(1H-pyrazol-1-yl)propyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-methyl-3-[3-(pyrazol-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-methyl-3-[3-(1H-pyrazol-1-yl)propyl]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6969445
• LogD (pH = 7.4): 1.6978068
• Log P: 1.6978178
• Molar Refractivity: 86.9608 cm^3
• Polarizability: 27.389044 Å^3
• Polar Surface Area: 50.49 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: 1.31
• LOG S: -2.32
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 4