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

• ChemBase ID: 658632
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: n1(c(=O)c2c(nc1)scc2C)[C@H](C(=O)N)C
• Canonical SMILES: C[C@H](n1cnc2c(c1=O)c(C)cs2)C(=O)N
• InChI: InChI=1S/C10H11N3O2S/c1-5-3-16-9-7(5)10(15)13(4-12-9)6(2)8(11)14/h3-4,6H,1-2H3,(H2,11,14)/t6-/m0/s1
• InChIKey: JWTBKJIFTKDCMK-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6479612
• LogD (pH = 7.4): 0.6480806
• Log P: 0.64808214
• Molar Refractivity: 61.5037 cm^3
• Polarizability: 22.26387 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.18
• LOG S: -2.4
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2