N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase ID: 360435
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)CC1CCN(CC1)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H26N4O2S/c1-3-7-22-8-4-13(5-9-22)11-16(23)21(2)12-15-19-14-6-10-25-17(14)18(24)20-15/h6,10,13H,3-5,7-9,11-12H2,1-2H3,(H,19,20,24)
• InChIKey: NZBRHVHJSNAODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC Traditional name: N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-2-(1-propylpiperidin-4-yl)acetamide
• Synonyms: N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9670619
• LogD (pH = 7.4): -0.5496207
• Log P: 0.6225759
• Molar Refractivity: 101.554 cm^3
• Polarizability: 37.78898 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.43
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6