N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 855707
• Molecular Formular: C18H16FN5O2S
• Molecular Mass: 385.4153432
• Monoisotopic Mass: 385.100874
• SMILES: c12c(sc(c1C)C(=O)N(Cc1nc3c([nH]1)cc(cc3)F)C)ncn(c2=O)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C18H16FN5O2S/c1-9-14-16(20-8-24(3)17(14)25)27-15(9)18(26)23(2)7-13-21-11-5-4-10(19)6-12(11)22-13/h4-6,8H,7H2,1-3H3,(H,21,22)
• InChIKey: JTSSMPUVUPZCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,3,5-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.068985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9155589
• LogD (pH = 7.4): 2.0629463
• Log P: 2.0653088
• Molar Refractivity: 100.8254 cm^3
• Polarizability: 37.441418 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -3.16
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3