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

• ChemBase ID: 695719
• Molecular Formular: C14H9FN4OS
• Molecular Mass: 300.3108632
• Monoisotopic Mass: 300.04811015
• SMILES: c12c(=O)n(cnc1ccs2)Cc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C14H9FN4OS/c15-8-1-2-9-11(5-8)18-12(17-9)6-19-7-16-10-3-4-21-13(10)14(19)20/h1-5,7H,6H2,(H,17,18)
• InChIKey: JKVIVLMUXUWZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5350895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4888557
• LogD (pH = 7.4): 2.0699291
• Log P: 2.087899
• Molar Refractivity: 77.7525 cm^3
• Polarizability: 29.107805 Å^3
• Polar Surface Area: 61.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.86
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 2