2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide

• ChemBase ID: 693291
• Molecular Formular: C15H17FN4O2
• Molecular Mass: 304.3194832
• Monoisotopic Mass: 304.13355402
• SMILES: c1(C(C(=O)NCc2cc(ncn2)O)N(C)C)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1ncnc(c1)O)N(C)C
• InChI: InChI=1S/C15H17FN4O2/c1-20(2)14(10-4-3-5-11(16)6-10)15(22)17-8-12-7-13(21)19-9-18-12/h3-7,9,14H,8H2,1-2H3,(H,17,22)(H,18,19,21)
• InChIKey: LBGNPDFYYOWNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-hydroxy-4-pyrimidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.585216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08082358
• LogD (pH = 7.4): 1.2167176
• Log P: 1.3373444
• Molar Refractivity: 80.415 cm^3
• Polarizability: 30.379395 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.27
• LOG S: -2.5
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5