N-(1H-indol-2-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 687745
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(N2CCC(NCc3[nH]c4c(c3)cccc4)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N5/c1-2-5-17-13-22-15-24-21(17)26-10-8-18(9-11-26)23-14-19-12-16-6-3-4-7-20(16)25-19/h3-4,6-7,12-13,15,18,23,25H,2,5,8-11,14H2,1H3
• InChIKey: QEXWJQREVGTOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-2-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-(1H-indol-2-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-(1H-indol-2-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.665772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2520206
• LogD (pH = 7.4): 1.5844098
• Log P: 3.54179
• Molar Refractivity: 107.4406 cm^3
• Polarizability: 41.814014 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -3.52
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6