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

• ChemBase ID: 634414
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3cnc(nc3)NCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H32N6O/c1-4-7-22-21-23-8-18(9-24-21)12-27-11-17-5-6-19(27)13-26(10-17)14-20-15(2)25-28-16(20)3/h8-9,17,19H,4-7,10-14H2,1-3H3,(H,22,23,24)/t17-,19+/m0/s1
• InChIKey: UQFJUASRWOGLFX-PKOBYXMFSA-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-propylpyrimidin-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-propylpyrimidin-2-amine
• Synonyms: 5-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871948
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2293706
• LogD (pH = 7.4): 0.4796409
• Log P: 1.8591825
• Molar Refractivity: 114.3447 cm^3
• Polarizability: 42.469093 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -2.2
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 7