(1R,5S,6R)-3-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 826038
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H20N4O2/c23-17(24)16-14-10-22(11-15(14)16)9-13-7-20-18(21-8-13)19-6-12-4-2-1-3-5-12/h1-5,7-8,14-16H,6,9-11H2,(H,23,24)(H,19,20,21)/t14-,15+,16+
• InChIKey: DPWSVPYSOUWBMT-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1572938
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.412782
• LogD (pH = 7.4): -1.4589005
• Log P: -1.4130778
• Molar Refractivity: 92.3383 cm^3
• Polarizability: 34.584064 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -4.33
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6