N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase ID: 449336
• Molecular Formular: C19H17N5O2S
• Molecular Mass: 379.43558
• Monoisotopic Mass: 379.11029581
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)Cn1c(ncc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nc2ccsc2c(=O)[nH]1)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H17N5O2S/c1-23(11-15-21-14-7-10-27-17(14)19(26)22-15)16(25)12-24-9-8-20-18(24)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,21,22,26)
• InChIKey: SDPKELOGJNCVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(2-phenylimidazol-1-yl)acetamide
• Synonyms: N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.967991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0467031
• LogD (pH = 7.4): 1.580479
• Log P: 1.6092658
• Molar Refractivity: 114.432 cm^3
• Polarizability: 38.921085 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -3.0
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5