5-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 459537
• Molecular Formular: C23H31N5
• Molecular Mass: 377.52574
• Monoisotopic Mass: 377.25794602
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H31N5/c1-2-10-24-23-25-13-17(14-26-23)15-28-16-20(18-6-4-3-5-7-18)22-21(28)19-8-11-27(22)12-9-19/h3-7,13-14,19-22H,2,8-12,15-16H2,1H3,(H,24,25,26)/t20-,21+,22+/m0/s1
• InChIKey: DPFMUQAYEICKPP-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6883733
• LogD (pH = 7.4): 0.7737453
• Log P: 2.959005
• Molar Refractivity: 115.7257 cm^3
• Polarizability: 44.017193 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.28
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6