5-{[4,6-dimethyl-2-(propan-2-yl)pyrimidin-5-yl]oxy}-1-azabicyclo[3.2.1]octane

• ChemBase ID: 784150
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: c1(nc(c(c(n1)C)OC12CN(CC1)CCC2)C)C(C)C
• Canonical SMILES: CC(c1nc(C)c(c(n1)C)OC12CCCN(C2)CC1)C
• InChI: InChI=1S/C16H25N3O/c1-11(2)15-17-12(3)14(13(4)18-15)20-16-6-5-8-19(10-16)9-7-16/h11H,5-10H2,1-4H3
• InChIKey: ACYLMQVMRYDLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4,6-dimethyl-2-(propan-2-yl)pyrimidin-5-yl]oxy}-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-[(2-isopropyl-4,6-dimethylpyrimidin-5-yl)oxy]-1-azabicyclo[3.2.1]octane
• Synonyms: 5-[(2-isopropyl-4,6-dimethylpyrimidin-5-yl)oxy]-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2757152
• LogD (pH = 7.4): 0.30755922
• Log P: 2.0870636
• Molar Refractivity: 80.2106 cm^3
• Polarizability: 31.151968 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -2.37
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3