2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase ID: 669745
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H18N6O3/c1-11-8-12(2)23(17(25)19-11)10-15(24)22(3)9-14-20-16(21-26-14)13-4-6-18-7-5-13/h4-8H,9-10H2,1-3H3
• InChIKey: YCIVZYJZGOFLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• Synonyms: 2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.177134
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.39535126
• LogD (pH = 7.4): 0.39589342
• Log P: 0.39590037
• Molar Refractivity: 105.7812 cm^3
• Polarizability: 35.467655 Å^3
• Polar Surface Area: 104.79 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: 0.17
• LOG S: -3.24
• Polar Surface Area: 107.01 Å^2
• Rotatable Bonds: 5