N-methyl-3-(2-methylphenyl)-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide

• ChemBase ID: 738739
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(Cc1ncncc1)C
• Canonical SMILES: O=C(N(Cc1ccncn1)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-17-8-6-7-11-20(17)21(18-9-4-3-5-10-18)14-22(26)25(2)15-19-12-13-23-16-24-19/h3-13,16,21H,14-15H2,1-2H3
• InChIKey: ADKVOQUIKMXZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• IUPAC Traditional name: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• Synonyms: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(4-pyrimidinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5126283
• LogD (pH = 7.4): 3.5126512
• Log P: 3.5126514
• Molar Refractivity: 104.0217 cm^3
• Polarizability: 39.923897 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.5
• LOG S: -4.57
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6