5-ethyl-4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidin-2-amine

• ChemBase ID: 627536
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: n1c(N2CCC3(CC2)OCCCC3OC)c(cnc1N)CC
• Canonical SMILES: COC1CCCOC21CCN(CC2)c1nc(N)ncc1CC
• InChI: InChI=1S/C16H26N4O2/c1-3-12-11-18-15(17)19-14(12)20-8-6-16(7-9-20)13(21-2)5-4-10-22-16/h11,13H,3-10H2,1-2H3,(H2,17,18,19)
• InChIKey: JQXVAKHEBLFILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidin-2-amine
• IUPAC Traditional name: 5-ethyl-4-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidin-2-amine
• Synonyms: 5-ethyl-4-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.562515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.64338225
• LogD (pH = 7.4): 1.7102098
• Log P: 1.8636308
• Molar Refractivity: 88.3728 cm^3
• Polarizability: 32.77776 Å^3
• Polar Surface Area: 73.5 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: 1.87
• LOG S: -3.03
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 3