7-ethoxy-4-[2-(propylsulfanyl)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 641086
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c12NC(=O)CC(c1ccc(c2)OCC)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)Nc2c1ccc(c2)OCC
• InChI: InChI=1S/C18H21N3O2S/c1-3-7-24-18-19-10-12(11-20-18)15-9-17(22)21-16-8-13(23-4-2)5-6-14(15)16/h5-6,8,10-11,15H,3-4,7,9H2,1-2H3,(H,21,22)
• InChIKey: BGINEHHFDMVILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-4-[2-(propylsulfanyl)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-ethoxy-4-[2-(propylsulfanyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-ethoxy-4-[2-(propylthio)pyrimidin-5-yl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.406635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.295578
• LogD (pH = 7.4): 3.2956228
• Log P: 3.2956238
• Molar Refractivity: 98.7323 cm^3
• Polarizability: 37.08032 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -4.49
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6