1-(4-aminopyrimidin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 663952
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C16H18N6O/c17-13-5-8-18-15(20-13)22-9-6-16(7-10-22)14(23)19-11-3-1-2-4-12(11)21-16/h1-5,8,21H,6-7,9-10H2,(H,19,23)(H2,17,18,20)
• InChIKey: KTESTXTZHQBCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(4-amino-2-pyrimidinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.21223255
• LogD (pH = 7.4): 0.86383474
• Log P: 1.051944
• Molar Refractivity: 92.1693 cm^3
• Polarizability: 32.353592 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.14
• LOG S: -3.29
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 1