(2S)-2-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-3-phenylpropanamide

• ChemBase ID: 346924
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: n1(c(=O)c2c(nc1)scc2C)[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](n1cnc2c(c1=O)c(C)cs2)Cc1ccccc1
• InChI: InChI=1S/C16H15N3O2S/c1-10-8-22-15-13(10)16(21)19(9-18-15)12(14(17)20)7-11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3,(H2,17,20)/t12-/m0/s1
• InChIKey: FQULQRIGYGGDBH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}-3-phenylpropanamide
• Synonyms: (2S)-2-(5-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3042681
• LogD (pH = 7.4): 2.3044066
• Log P: 2.3044086
• Molar Refractivity: 86.1227 cm^3
• Polarizability: 31.77435 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -2.85
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 4