4-{3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}morpholine-2-carboxylic acid

• ChemBase ID: 573788
• Molecular Formular: C14H15N3O5S
• Molecular Mass: 337.351
• Monoisotopic Mass: 337.0732416
• SMILES: c12c(sc(c1C)C(=O)N1CC(C(=O)O)OCC1)ncn(c2=O)C
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C14H15N3O5S/c1-7-9-11(15-6-16(2)12(9)18)23-10(7)13(19)17-3-4-22-8(5-17)14(20)21/h6,8H,3-5H2,1-2H3,(H,20,21)
• InChIKey: HBWOENJEKXFXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-{3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl}morpholine-2-carboxylic acid
• Synonyms: 4-[(3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2641475
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9130166
• LogD (pH = 7.4): -3.1246176
• Log P: 0.1965624
• Molar Refractivity: 82.6633 cm^3
• Polarizability: 30.084335 Å^3
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.87
• LOG S: -2.23
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 2