N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 753234
• Molecular Formular: C17H15N5O3S
• Molecular Mass: 369.3977
• Monoisotopic Mass: 369.08956037
• SMILES: c12c(sc(c1C)C(=O)N(Cc1cc3c(non3)cc1)C)nc([nH]c2=O)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H15N5O3S/c1-8-13-15(23)18-9(2)19-16(13)26-14(8)17(24)22(3)7-10-4-5-11-12(6-10)21-25-20-11/h4-6H,7H2,1-3H3,(H,18,19,23)
• InChIKey: CBEZOGNTVIJONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2,5-trimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2,5-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.544568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7381433
• LogD (pH = 7.4): 1.7354903
• Log P: 1.7382275
• Molar Refractivity: 98.0421 cm^3
• Polarizability: 36.104862 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -2.94
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 3