N,7-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase ID: 755685
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: c1(C(=O)N(Cc2nonc2C)C)c2c(nc(c1)c1cncnc1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(Cc1nonc1C)C)c1cncnc1
• InChI: InChI=1S/C20H18N6O2/c1-12-4-5-15-16(20(27)26(3)10-19-13(2)24-28-25-19)7-17(23-18(15)6-12)14-8-21-11-22-9-14/h4-9,11H,10H2,1-3H3
• InChIKey: OZUDDMWTLXAZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,7-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N,7-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• Synonyms: N,7-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5779583
• LogD (pH = 7.4): 1.578039
• Log P: 1.5780401
• Molar Refractivity: 104.3733 cm^3
• Polarizability: 40.85842 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.55
• LOG S: -3.25
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4