(1R,5S,8R)-3-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 365807
• Molecular Formular: C16H27N5
• Molecular Mass: 289.41908
• Monoisotopic Mass: 289.22664589
• SMILES: c1(N2C[C@H]3[C@H]([C@@H](C2)CC3)N(C)C)nc(nc(c1C)CC)N
• Canonical SMILES: CCc1nc(N)nc(c1C)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C16H27N5/c1-5-13-10(2)15(19-16(17)18-13)21-8-11-6-7-12(9-21)14(11)20(3)4/h11-12,14H,5-9H2,1-4H3,(H2,17,18,19)/t11-,12+,14+
• InChIKey: IZKHIWHQYRZMDV-IMRBUKKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-3-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC Traditional name: (1R,5S,8R)-3-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• Synonyms: (8-syn)-3-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.782402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7226145
• LogD (pH = 7.4): -0.6168808
• Log P: 2.4691517
• Molar Refractivity: 88.8521 cm^3
• Polarizability: 32.824776 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -2.45
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3