N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 527212
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(nc(cc(n1)C)C)CNC(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-10-13(2)20-16(19-12)11-18-17(21)9-8-14-6-4-5-7-15(14)22-3/h4-7,10H,8-9,11H2,1-3H3,(H,18,21)
• InChIKey: CNHIKYQPEXZIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methoxyphenyl)propanamide
• Synonyms: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.155315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9540019
• LogD (pH = 7.4): 1.9542999
• Log P: 1.9543045
• Molar Refractivity: 85.1193 cm^3
• Polarizability: 32.7487 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -4.03
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5