{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(2-ethylpyrimidin-5-yl)methyl](2-methoxyethyl)amine

• ChemBase ID: 769817
• Molecular Formular: C25H36N4O
• Molecular Mass: 408.57954
• Monoisotopic Mass: 408.28891179
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cnc(nc2)CC)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cnc(nc1)CC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H36N4O/c1-3-25-26-15-21(16-27-25)18-28(11-12-30-2)17-20-7-6-10-29(19-20)24-13-22-8-4-5-9-23(22)14-24/h4-5,8-9,15-16,20,24H,3,6-7,10-14,17-19H2,1-2H3
• InChIKey: PGRJYRMWPHMSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(2-ethylpyrimidin-5-yl)methyl](2-methoxyethyl)amine
• IUPAC Traditional name: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(2-ethylpyrimidin-5-yl)methyl](2-methoxyethyl)amine
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-[(2-ethylpyrimidin-5-yl)methyl]-2-methoxyethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3136429
• LogD (pH = 7.4): 0.897131
• Log P: 3.617111
• Molar Refractivity: 124.0775 cm^3
• Polarizability: 47.827656 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.53
• LOG S: -3.33
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 9