1-{[2-(propylamino)pyrimidin-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 640956
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1cnc(nc1)NCCC)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H26N6O/c1-2-9-21-19-22-12-15(13-23-19)14-26-10-7-20(8-11-26)18(27)24-16-5-3-4-6-17(16)25-20/h3-6,12-13,25H,2,7-11,14H2,1H3,(H,24,27)(H,21,22,23)
• InChIKey: HJNRWDBZVGMPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(propylamino)pyrimidin-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-{[2-(propylamino)pyrimidin-5-yl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-{[2-(propylamino)-5-pyrimidinyl]methyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973201
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5402733
• LogD (pH = 7.4): 1.1056435
• Log P: 1.4718739
• Molar Refractivity: 110.7359 cm^3
• Polarizability: 40.091167 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.8
• LOG S: -3.41
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5