2-(2-ethylpyrimidin-5-yl)-7-methoxy-4-(morpholine-4-carbonyl)quinoline

• ChemBase ID: 613135
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(C(=O)N2CCOCC2)c2c(nc(c1)c1cnc(nc1)CC)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N1CCOCC1)c1cnc(nc1)CC
• InChI: InChI=1S/C21H22N4O3/c1-3-20-22-12-14(13-23-20)18-11-17(21(26)25-6-8-28-9-7-25)16-5-4-15(27-2)10-19(16)24-18/h4-5,10-13H,3,6-9H2,1-2H3
• InChIKey: UZWXAGKEVRJDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylpyrimidin-5-yl)-7-methoxy-4-(morpholine-4-carbonyl)quinoline
• IUPAC Traditional name: 2-(2-ethylpyrimidin-5-yl)-7-methoxy-4-(morpholine-4-carbonyl)quinoline
• Synonyms: 2-(2-ethyl-5-pyrimidinyl)-7-methoxy-4-(4-morpholinylcarbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1619976
• LogD (pH = 7.4): 2.162145
• Log P: 2.1621468
• Molar Refractivity: 105.0686 cm^3
• Polarizability: 42.40102 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.03
• LOG S: -3.69
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 4