3-(4-chlorophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-phenylpropanamide

• ChemBase ID: 585729
• Molecular Formular: C22H22ClN3O
• Molecular Mass: 379.88258
• Monoisotopic Mass: 379.14514002
• SMILES: c1(nc(cc(n1)C)C)CNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H22ClN3O/c1-15-12-16(2)26-21(25-15)14-24-22(27)13-20(17-6-4-3-5-7-17)18-8-10-19(23)11-9-18/h3-12,20H,13-14H2,1-2H3,(H,24,27)
• InChIKey: LBPHCJRIZSBTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(4-chlorophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-phenylpropanamide
• Synonyms: 3-(4-chlorophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.699311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1793523
• LogD (pH = 7.4): 4.179649
• Log P: 4.179655
• Molar Refractivity: 108.1045 cm^3
• Polarizability: 41.684334 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.01
• LOG S: -5.39
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6