N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 854351
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)Cn1c(=O)nccc1)CC
• Canonical SMILES: CCN(C(=O)Cn1cccnc1=O)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H21N5O3/c1-3-22(17(24)12-23-9-4-8-19-18(23)25)10-7-16-20-14-6-5-13(26-2)11-15(14)21-16/h4-6,8-9,11H,3,7,10,12H2,1-2H3,(H,20,21)
• InChIKey: GCAUCNKPPWYLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.13871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24109316
• LogD (pH = 7.4): 0.20487663
• Log P: 0.21570963
• Molar Refractivity: 96.437 cm^3
• Polarizability: 37.754047 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -2.63
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 7