N-cyclopropyl-2-[4-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)morpholin-3-yl]acetamide

• ChemBase ID: 391406
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1C(CC(=O)NC2CC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cn1cnc2c(c1=O)scc2)NC1CC1
• InChI: InChI=1S/C17H20N4O4S/c22-14(19-11-1-2-11)7-12-9-25-5-4-21(12)15(23)8-20-10-18-13-3-6-26-16(13)17(20)24/h3,6,10-12H,1-2,4-5,7-9H2,(H,19,22)
• InChIKey: DEBICELZKMIQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[4-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)morpholin-3-yl]acetamide
• IUPAC Traditional name: N-cyclopropyl-2-[4-(2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetyl)morpholin-3-yl]acetamide
• Synonyms: N-cyclopropyl-2-{4-[(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889626
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5817966
• LogD (pH = 7.4): -0.58174795
• Log P: -0.5817473
• Molar Refractivity: 95.845 cm^3
• Polarizability: 35.73442 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.81
• LOG S: -2.56
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5