1-(2-methyl-5-propylpyrimidin-4-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase ID: 785680
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: c1(nc(ncc1CCC)C)N1CCC(N[C@H](c2ncccc2C)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)N[C@H](c1ncccc1C)C)C
• InChI: InChI=1S/C21H31N5/c1-5-7-18-14-23-17(4)25-21(18)26-12-9-19(10-13-26)24-16(3)20-15(2)8-6-11-22-20/h6,8,11,14,16,19,24H,5,7,9-10,12-13H2,1-4H3/t16-/m0/s1
• InChIKey: RBIZXQASQRQVHA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(2-methyl-5-propylpyrimidin-4-yl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40125284
• LogD (pH = 7.4): 2.6924853
• Log P: 4.0254817
• Molar Refractivity: 107.957 cm^3
• Polarizability: 41.04351 Å^3
• Polar Surface Area: 53.94 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: 2.93
• LOG S: -1.97
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6