N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 561617
• Molecular Formular: C22H30N6
• Molecular Mass: 378.5138
• Monoisotopic Mass: 378.25319499
• SMILES: c1(nc(ncc1CCC)C)N1CCC(CC1)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H30N6/c1-3-6-17-15-24-16(2)25-22(17)28-13-10-18(11-14-28)23-12-9-21-26-19-7-4-5-8-20(19)27-21/h4-5,7-8,15,18,23H,3,6,9-14H2,1-2H3,(H,26,27)
• InChIKey: VLVPMXROSJHHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5525506
• LogD (pH = 7.4): 1.3905958
• Log P: 3.759486
• Molar Refractivity: 114.0379 cm^3
• Polarizability: 44.43342 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.25
• LOG S: -3.73
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 7