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

• ChemBase ID: 573868
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1c(nc(nc1)c1ncccc1)O)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H18N6O3/c1-24(10-14-21-17(27-23-14)11-5-4-6-11)18(26)12-9-20-15(22-16(12)25)13-7-2-3-8-19-13/h2-3,7-9,11H,4-6,10H2,1H3,(H,20,22,25)
• InChIKey: PZXBACSFJBXFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.609379
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.16219
• LogD (pH = 7.4): 3.1619647
• Log P: 3.1622255
• Molar Refractivity: 107.951 cm^3
• Polarizability: 36.385162 Å^3
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.08
• LOG S: -3.25
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 5