2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 788155
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: c1(CC(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(nc(nc1C)N)C
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H25FN4O/c1-13-18(14(2)24-20(22)23-13)12-19(26)25-9-7-16(8-10-25)11-15-3-5-17(21)6-4-15/h3-6,16H,7-12H2,1-2H3,(H2,22,23,24)
• InChIKey: BXQJQJKFQPDFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethanone
• Synonyms: 5-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1277962
• LogD (pH = 7.4): 2.2963057
• Log P: 2.2989535
• Molar Refractivity: 101.0779 cm^3
• Polarizability: 37.59937 Å^3
• Polar Surface Area: 72.11 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: 2.97
• LOG S: -4.33
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4