3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 528975
• Molecular Formular: C17H15ClN4OS
• Molecular Mass: 358.8452
• Monoisotopic Mass: 358.0655098
• SMILES: c12c(ncn(c1=O)Cc1nc3c([nH]1)cc(cc3)Cl)sc(c2)CCC
• Canonical SMILES: CCCc1sc2c(c1)c(=O)n(cn2)Cc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C17H15ClN4OS/c1-2-3-11-7-12-16(24-11)19-9-22(17(12)23)8-15-20-13-5-4-10(18)6-14(13)21-15/h4-7,9H,2-3,8H2,1H3,(H,20,21)
• InChIKey: CFQGZTQEPUJYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-6-propylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-[(6-chloro-1H-benzimidazol-2-yl)methyl]-6-propylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.096583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5609
• LogD (pH = 7.4): 4.102199
• Log P: 4.1177964
• Molar Refractivity: 95.898 cm^3
• Polarizability: 36.735077 Å^3
• Polar Surface Area: 61.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.85
• LOG S: -5.1
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 4