N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase ID: 687040
• Molecular Formular: C17H25FN4O3
• Molecular Mass: 352.4038032
• Monoisotopic Mass: 352.1910689
• SMILES: n1c(c(cnc1NC1CC2(OCC1)CCOCC2)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H25FN4O3/c18-14-12-19-16(21-15(14)22-4-9-24-10-5-22)20-13-1-6-25-17(11-13)2-7-23-8-3-17/h12-13H,1-11H2,(H,19,20,21)
• InChIKey: WZCSVMRXOJJWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.507309
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5199272
• LogD (pH = 7.4): 0.6717843
• Log P: 0.6741434
• Molar Refractivity: 93.7357 cm^3
• Polarizability: 34.430233 Å^3
• Polar Surface Area: 68.74 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -2.99
• Polar Surface Area: 68.74 Å^2