N4-{1-oxaspiro[4.4]nonan-3-yl}-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 508124
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: n1c(nc(cc1NC1CC2(OC1)CCCC2)C(C)C)N
• Canonical SMILES: Nc1nc(NC2COC3(C2)CCCC3)cc(n1)C(C)C
• InChI: InChI=1S/C15H24N4O/c1-10(2)12-7-13(19-14(16)18-12)17-11-8-15(20-9-11)5-3-4-6-15/h7,10-11H,3-6,8-9H2,1-2H3,(H3,16,17,18,19)
• InChIKey: FCXBEPWTYFCSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1-oxaspiro[4.4]nonan-3-yl}-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropyl-N4-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-2,4-diamine
• Synonyms: 6-isopropyl-N~4~-1-oxaspiro[4.4]non-3-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.980516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74715143
• LogD (pH = 7.4): 2.009681
• Log P: 2.5214205
• Molar Refractivity: 81.5818 cm^3
• Polarizability: 30.230001 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -3.55
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3