5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase ID: 747139
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H24N4O/c1-10-13(7-18-17(19-10)20(2)3)16(22)21-8-14-11-4-5-12(6-11)15(14)9-21/h7,11-12,14-15H,4-6,8-9H2,1-3H3/t11-,12+,14-,15+
• InChIKey: BFFKKTSDFZBNDL-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• Synonyms: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-N,N,4-trimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.491856
• LogD (pH = 7.4): 1.4928138
• Log P: 1.4928261
• Molar Refractivity: 87.1382 cm^3
• Polarizability: 32.356693 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -3.21
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2