2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

• ChemBase ID: 834605
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(=O)n(CC(=O)NC(c2cc3c(cc2)CCCC3)C)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C18H21N3O2/c1-13(15-8-7-14-5-2-3-6-16(14)11-15)20-17(22)12-21-10-4-9-19-18(21)23/h4,7-11,13H,2-3,5-6,12H2,1H3,(H,20,22)
• InChIKey: XLVYBAPEUDUQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-oxopyrimidin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• Synonyms: 2-(2-oxopyrimidin-1(2H)-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.347934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0652885
• LogD (pH = 7.4): 2.0652888
• Log P: 2.0652888
• Molar Refractivity: 89.2926 cm^3
• Polarizability: 33.71364 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.24
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4