7-(prop-2-en-1-yloxy)-4-[2-(propylamino)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 768346
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c12NC(=O)CC(c1ccc(c2)OCC=C)c1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)C1CC(=O)Nc2c1ccc(c2)OCC=C
• InChI: InChI=1S/C19H22N4O2/c1-3-7-20-19-21-11-13(12-22-19)16-10-18(24)23-17-9-14(25-8-4-2)5-6-15(16)17/h4-6,9,11-12,16H,2-3,7-8,10H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: TWNKHIMXZXXHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(prop-2-en-1-yloxy)-4-[2-(propylamino)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-(prop-2-en-1-yloxy)-4-[2-(propylamino)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-(allyloxy)-4-[2-(propylamino)pyrimidin-5-yl]-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.403222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6166015
• LogD (pH = 7.4): 2.6183815
• Log P: 2.6184046
• Molar Refractivity: 100.5321 cm^3
• Polarizability: 36.742847 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -4.33
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7