5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 558544
• Molecular Formular: C19H31N5
• Molecular Mass: 329.48294
• Monoisotopic Mass: 329.25794602
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)NCCC)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H31N5/c1-2-7-20-19-21-8-17(9-22-19)11-23-10-16-5-6-18(14-23)24(13-16)12-15-3-4-15/h8-9,15-16,18H,2-7,10-14H2,1H3,(H,20,21,22)/t16-,18+/m0/s1
• InChIKey: WFRAEYQYISTITB-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3822782
• LogD (pH = 7.4): 0.68333626
• Log P: 2.2198098
• Molar Refractivity: 100.4909 cm^3
• Polarizability: 38.17069 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -2.35
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 7