5-ethyl-4-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-2-amine

• ChemBase ID: 491113
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c1(nc(ncc1CC)N)N1CC2(CCC1)CCOCC2
• Canonical SMILES: CCc1cnc(nc1N1CCCC2(C1)CCOCC2)N
• InChI: InChI=1S/C15H24N4O/c1-2-12-10-17-14(16)18-13(12)19-7-3-4-15(11-19)5-8-20-9-6-15/h10H,2-9,11H2,1H3,(H2,16,17,18)
• InChIKey: DZAHSOMVUHCSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-2-amine
• IUPAC Traditional name: 5-ethyl-4-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-2-amine
• Synonyms: 5-ethyl-4-(9-oxa-2-azaspiro[5.5]undec-2-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.562057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1119599
• LogD (pH = 7.4): 2.1783721
• Log P: 2.3309104
• Molar Refractivity: 82.314 cm^3
• Polarizability: 30.231043 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.73
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 2