5-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase ID: 545038
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3cnc(nc3)NCC)C[C@H](C1)CC2
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H30N6O/c1-4-21-20-22-7-17(8-23-20)11-26-10-16-5-6-18(26)12-25(9-16)13-19-14(2)24-27-15(19)3/h7-8,16,18H,4-6,9-13H2,1-3H3,(H,21,22,23)/t16-,18+/m0/s1
• InChIKey: GPUSZBAQJVXOGZ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-ethylpyrimidin-2-amine
• Synonyms: 5-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.006992
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7519177
• LogD (pH = 7.4): -0.04291684
• Log P: 1.33666
• Molar Refractivity: 109.8207 cm^3
• Polarizability: 40.62888 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.88
• LOG S: -1.65
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 6