6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 487563
• Molecular Formular: C18H30N6
• Molecular Mass: 330.471
• Monoisotopic Mass: 330.25319499
• SMILES: c1(N2CCN(C3CN4CCC3CC4)CC2)cc(ncn1)NC(C)C
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCN(CC1)C1CN2CCC1CC2)C
• InChI: InChI=1S/C18H30N6/c1-14(2)21-17-11-18(20-13-19-17)24-9-7-23(8-10-24)16-12-22-5-3-15(16)4-6-22/h11,13-16H,3-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: MAWHPLDLSZGUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-N-isopropylpyrimidin-4-amine
• Synonyms: 6-[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]-N-isopropyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2162926
• LogD (pH = 7.4): -0.24814972
• Log P: 1.8156241
• Molar Refractivity: 101.1595 cm^3
• Polarizability: 37.457684 Å^3
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -2.76
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 4