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

• ChemBase ID: 864592
• Molecular Formular: C21H18N6O2
• Molecular Mass: 386.40662
• Monoisotopic Mass: 386.14912385
• SMILES: n1c(noc1CN(C(=O)c1c(nc(nc1)c1cnccc1)C)C)c1ccccc1
• Canonical SMILES: Cc1nc(ncc1C(=O)N(Cc1onc(n1)c1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C21H18N6O2/c1-14-17(12-23-19(24-14)16-9-6-10-22-11-16)21(28)27(2)13-18-25-20(26-29-18)15-7-4-3-5-8-15/h3-12H,13H2,1-2H3
• InChIKey: PNUSPRHNZNXMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.678509
• LogD (pH = 7.4): 2.6867132
• Log P: 2.686819
• Molar Refractivity: 129.4066 cm^3
• Polarizability: 41.18446 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.12
• LOG S: -3.83
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 5