2-[5-methyl-2-(propan-2-yl)phenoxy]-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

• ChemBase ID: 497289
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [nH]1c(=O)cc(nc1C)CNC(=O)C(Oc1c(ccc(c1)C)C(C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCc1nc(C)[nH]c(=O)c1)C)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-11(2)16-7-6-12(3)8-17(16)25-13(4)19(24)20-10-15-9-18(23)22-14(5)21-15/h6-9,11,13H,10H2,1-5H3,(H,20,24)(H,21,22,23)
• InChIKey: LUMCLVAYHMMLOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(propan-2-yl)phenoxy]-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide
• IUPAC Traditional name: 2-(2-isopropyl-5-methylphenoxy)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
• Synonyms: 2-(2-isopropyl-5-methylphenoxy)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.279296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2020712
• LogD (pH = 7.4): 2.1970985
• Log P: 2.202142
• Molar Refractivity: 97.5018 cm^3
• Polarizability: 36.970207 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.08
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6