N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 671253
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H22N4O3/c1-13-6-4-7-14(2)19(13)28-21-16(8-5-9-22-21)11-24-18(26)10-17-12-23-15(3)25-20(17)27/h4-9,12H,10-11H2,1-3H3,(H,24,26)(H,23,25,27)
• InChIKey: QETQICWZSYZJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.055771
• LogD (pH = 7.4): 2.0503356
• Log P: 2.055915
• Molar Refractivity: 105.7845 cm^3
• Polarizability: 40.201305 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -3.18
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6