N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 552208
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1c(nc(nc1)c1cc(ccc1)C)O)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C20H21N5O3/c1-12-5-3-8-14(9-12)17-21-10-15(18(26)23-17)20(27)25(2)11-16-22-19(28-24-16)13-6-4-7-13/h3,5,8-10,13H,4,6-7,11H2,1-2H3,(H,21,23,26)
• InChIKey: GKUNLMHJMOLSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.779108
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.5086827
• LogD (pH = 7.4): 4.50851
• Log P: 4.5086865
• Molar Refractivity: 115.5211 cm^3
• Polarizability: 38.997944 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.62
• LOG S: -3.35
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 5