N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 391075
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)c1noc(c1)CCC)c(c(s2)C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H20N4O3S/c1-4-5-11-8-12(21-24-11)15(22)18-7-6-13-19-16(23)14-9(2)10(3)25-17(14)20-13/h8H,4-7H2,1-3H3,(H,18,22)(H,19,20,23)
• InChIKey: UFIDHXOOHQPRPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.526099
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7815547
• LogD (pH = 7.4): 2.7793574
• Log P: 2.7821126
• Molar Refractivity: 97.2712 cm^3
• Polarizability: 34.855156 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.64
• LOG S: -3.23
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 6