N-ethyl-5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrimidin-2-amine

• ChemBase ID: 662883
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C16H24N4O2/c1-2-17-15-18-11-13(12-19-15)14(21)20-7-3-16(4-8-20)5-9-22-10-6-16/h11-12H,2-10H2,1H3,(H,17,18,19)
• InChIKey: HVZPQEONDQUBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47092867
• LogD (pH = 7.4): 0.4710149
• Log P: 0.471016
• Molar Refractivity: 87.1975 cm^3
• Polarizability: 32.03076 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.45
• LOG S: -2.35
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3