2-{3-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]phenoxy}propanamide

• ChemBase ID: 835504
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1c(nc(cc1c1cc(OC(C(=O)N)C)ccc1)C)C(C)C
• Canonical SMILES: NC(=O)C(Oc1cccc(c1)c1cc(C)nc(n1)C(C)C)C
• InChI: InChI=1S/C17H21N3O2/c1-10(2)17-19-11(3)8-15(20-17)13-6-5-7-14(9-13)22-12(4)16(18)21/h5-10,12H,1-4H3,(H2,18,21)
• InChIKey: HHFHCCVKIBFEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]phenoxy}propanamide
• IUPAC Traditional name: 2-[3-(2-isopropyl-6-methylpyrimidin-4-yl)phenoxy]propanamide
• Synonyms: 2-[3-(2-isopropyl-6-methylpyrimidin-4-yl)phenoxy]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0424016
• LogD (pH = 7.4): 3.0457845
• Log P: 3.0458279
• Molar Refractivity: 84.7677 cm^3
• Polarizability: 34.112404 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.57
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5