5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 692248
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H24N4O/c1-2-18-17-19-7-13(8-20-17)16(22)21-9-14-11-3-4-12(6-5-11)15(14)10-21/h7-8,11-12,14-15H,2-6,9-10H2,1H3,(H,18,19,20)/t11-,12+,14-,15+
• InChIKey: RNVOICZNEHAXDJ-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.321702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5274795
• LogD (pH = 7.4): 1.5275657
• Log P: 1.5275668
• Molar Refractivity: 87.6615 cm^3
• Polarizability: 32.433357 Å^3
• Polar Surface Area: 58.12 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: 1.37
• LOG S: -2.56
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3