4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]pyrimidin-2-amine

• ChemBase ID: 778563
• Molecular Formular: C14H20N4
• Molecular Mass: 244.3354
• Monoisotopic Mass: 244.16879666
• SMILES: N1(c2nc(ncc2)N)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: Nc1nccc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C14H20N4/c15-14-16-6-5-13(17-14)18-7-11-9-1-2-10(4-3-9)12(11)8-18/h5-6,9-12H,1-4,7-8H2,(H2,15,16,17)/t9-,10+,11-,12+
• InChIKey: AWPZVDXEWQQCFC-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]pyrimidin-2-amine
• Synonyms: 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.830536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9581086
• LogD (pH = 7.4): 2.0267859
• Log P: 2.2735639
• Molar Refractivity: 73.2898 cm^3
• Polarizability: 27.0416 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.75
• LOG S: -3.33
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1