N-(4-cyclopentylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 349078
• Molecular Formular: C16H24N4
• Molecular Mass: 272.38856
• Monoisotopic Mass: 272.20009679
• SMILES: c1(nc(C2CCCC2)ccn1)NC1CN2CCC1CC2
• Canonical SMILES: c1nc(NC2CN3CCC2CC3)nc(c1)C1CCCC1
• InChI: InChI=1S/C16H24N4/c1-2-4-12(3-1)14-5-8-17-16(18-14)19-15-11-20-9-6-13(15)7-10-20/h5,8,12-13,15H,1-4,6-7,9-11H2,(H,17,18,19)
• InChIKey: FOBHFAOFYYRMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyclopentylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-(4-cyclopentylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-(4-cyclopentylpyrimidin-2-yl)quinuclidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.675207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16720699
• LogD (pH = 7.4): 1.6046392
• Log P: 2.3772523
• Molar Refractivity: 82.0251 cm^3
• Polarizability: 31.038656 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -2.77
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3