1-[2-(ethylamino)pyrimidine-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 579388
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H22N6O2/c1-2-20-18-21-11-13(12-22-18)16(26)25-9-7-19(8-10-25)17(27)23-14-5-3-4-6-15(14)24-19/h3-6,11-12,24H,2,7-10H2,1H3,(H,23,27)(H,20,21,22)
• InChIKey: FAZYQRBPTDAQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9717865
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.30581072
• LogD (pH = 7.4): 0.3059443
• Log P: 0.30594712
• Molar Refractivity: 106.541 cm^3
• Polarizability: 37.754616 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.05
• LOG S: -3.14
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 3