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

• ChemBase ID: 696322
• Molecular Formular: C13H14N4O2S
• Molecular Mass: 290.34086
• Monoisotopic Mass: 290.08374671
• SMILES: c12c(=O)n(cnc1scc2C)Cc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)Cn1cnc2c(c1=O)c(C)cs2
• InChI: InChI=1S/C13H14N4O2S/c1-8-6-20-12-11(8)13(18)17(7-14-12)4-9-3-10(5-19-2)16-15-9/h3,6-7H,4-5H2,1-2H3,(H,15,16)
• InChIKey: KQNRHGVUTXKLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.770646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3139621
• LogD (pH = 7.4): 1.3141632
• Log P: 1.3141841
• Molar Refractivity: 78.3254 cm^3
• Polarizability: 28.116488 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -1.71
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4