N-[2-oxo-4-(2-propylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase ID: 604101
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)C)c1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)C1CC(=O)Nc2c1ccc(c2)NC(=O)C
• InChI: InChI=1S/C18H20N4O2/c1-3-4-17-19-9-12(10-20-17)15-8-18(24)22-16-7-13(21-11(2)23)5-6-14(15)16/h5-7,9-10,15H,3-4,8H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: LKLYXSSJCINXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-oxo-4-(2-propylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC Traditional name: N-[2-oxo-4-(2-propylpyrimidin-5-yl)-3,4-dihydro-1H-quinolin-7-yl]acetamide
• Synonyms: N-[2-oxo-4-(2-propylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0071514
• LogD (pH = 7.4): 2.0073357
• Log P: 2.0073385
• Molar Refractivity: 94.2091 cm^3
• Polarizability: 34.45312 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.4
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4