2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide

• ChemBase ID: 435960
• Molecular Formular: C17H21FN4O2
• Molecular Mass: 332.3726432
• Monoisotopic Mass: 332.16485415
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C17H21FN4O2/c1-11-10-15(23)21-14(20-11)8-9-19-17(24)16(22(2)3)12-6-4-5-7-13(12)18/h4-7,10,16H,8-9H2,1-3H3,(H,19,24)(H,20,21,23)
• InChIKey: XHBFSRWHZRCKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.997787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0145595325
• LogD (pH = 7.4): 0.75689936
• Log P: 0.7953481
• Molar Refractivity: 90.675 cm^3
• Polarizability: 33.97053 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.44
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6