6-ethoxy-3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 661238
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)c1ncnc(c1)CC
• InChI: InChI=1S/C22H27N5O2/c1-3-18-13-21(24-15-23-18)27-9-7-26(8-10-27)14-17-11-16-12-19(29-4-2)5-6-20(16)25-22(17)28/h5-6,11-13,15H,3-4,7-10,14H2,1-2H3,(H,25,28)
• InChIKey: DHCWNBAOTXYDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6-ethoxy-3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.67
• Polar Surface Area: 74.35 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.06522
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.93436754
• LogD (pH = 7.4): 2.6554444
• Log P: 2.8608978
• Molar Refractivity: 117.0944 cm^3
• Polarizability: 43.059624 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6