5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 314547
• Molecular Formular: C17H18N4O4S
• Molecular Mass: 374.41422
• Monoisotopic Mass: 374.10487608
• SMILES: c12c(c(c(s1)C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)C)c(=O)[nH]cn2
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C17H18N4O4S/c1-8-3-11(25-21-8)4-10-5-24-6-12(10)20-16(23)14-9(2)13-15(22)18-7-19-17(13)26-14/h3,7,10,12H,4-6H2,1-2H3,(H,20,23)(H,18,19,22)/t10-,12+/m1/s1
• InChIKey: BSAXQSZHPUFVDS-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6102366
• LogD (pH = 7.4): 0.60872525
• Log P: 0.6102887
• Molar Refractivity: 96.753 cm^3
• Polarizability: 34.974167 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.19
• LOG S: -3.4
• Polar Surface Area: 110.11 Å^2
• Rotatable Bonds: 4