2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]quinazolin-2-yl}ethan-1-amine

• ChemBase ID: 372269
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: c1(N2[C@@H]3C[C@@H](C2)CC3)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H20N4/c17-8-7-15-18-14-4-2-1-3-13(14)16(19-15)20-10-11-5-6-12(20)9-11/h1-4,11-12H,5-10,17H2/t11-,12-/m0/s1
• InChIKey: XYOJDFLPGJNRBN-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]quinazolin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]quinazolin-2-yl}ethanamine
• Synonyms: (2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]quinazolin-2-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3243069
• LogD (pH = 7.4): 0.82267874
• Log P: 2.8217764
• Molar Refractivity: 80.7783 cm^3
• Polarizability: 31.94215 Å^3
• Polar Surface Area: 55.04 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: 2.22
• LOG S: -2.04
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3