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

• ChemBase ID: 497135
• Molecular Formular: C21H29N5
• Molecular Mass: 351.48846
• Monoisotopic Mass: 351.24229595
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)NCC)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H29N5/c1-2-22-21-23-10-19(11-24-21)13-25-12-18-8-9-20(16-25)26(15-18)14-17-6-4-3-5-7-17/h3-7,10-11,18,20H,2,8-9,12-16H2,1H3,(H,22,23,24)/t18-,20+/m0/s1
• InChIKey: RQFGRIQQBXJTPF-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4401985
• LogD (pH = 7.4): 1.6449103
• Log P: 2.6411831
• Molar Refractivity: 108.6375 cm^3
• Polarizability: 41.140816 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: 2.1
• LOG S: -2.55
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6