N-benzyl-5-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 481173
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H27N5/c1-24-12-17-7-8-19(15-24)25(13-17)14-18-10-22-20(23-11-18)21-9-16-5-3-2-4-6-16/h2-6,10-11,17,19H,7-9,12-15H2,1H3,(H,21,22,23)/t17-,19+/m0/s1
• InChIKey: VBSMPLWHDAOWSN-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.62455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.540055
• LogD (pH = 7.4): 0.11300402
• Log P: 2.2843752
• Molar Refractivity: 103.8889 cm^3
• Polarizability: 39.295547 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.24
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5