2,6-dimethyl-5-{2-oxo-2-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 610325
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H24N6O2/c1-12-16(19(27)23-13(2)22-12)7-18(26)25-10-14-3-4-15(25)11-24(9-14)17-8-20-5-6-21-17/h5-6,8,14-15H,3-4,7,9-11H2,1-2H3,(H,22,23,27)/t14-,15+/m0/s1
• InChIKey: ZLDBDRRTHVGYDT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-{2-oxo-2-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-{2-oxo-2-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-{2-oxo-2-[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67948055
• LogD (pH = 7.4): -0.68509966
• Log P: -0.6792857
• Molar Refractivity: 101.7776 cm^3
• Polarizability: 38.05314 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -2.3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3