1-(2,6-diaminopyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 462782
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C16H19N7O/c17-12-9-13(21-15(18)20-12)23-7-5-16(6-8-23)14(24)19-10-3-1-2-4-11(10)22-16/h1-4,9,22H,5-8H2,(H,19,24)(H4,17,18,20,21)
• InChIKey: YVLFUNIMWZKETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-diaminopyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2,6-diaminopyrimidin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(2,6-diamino-4-pyrimidinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973697
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.6555098
• LogD (pH = 7.4): 0.636301
• Log P: 0.8174756
• Molar Refractivity: 97.1832 cm^3
• Polarizability: 33.501698 Å^3
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.55
• LOG S: -2.04
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 1