1-(4,6-dimethylpyrimidin-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]piperidin-4-amine

• ChemBase ID: 619891
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: c1(N2CCC(CC2)NCCCc2ncc[nH]2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCCc1ncc[nH]1
• InChI: InChI=1S/C17H26N6/c1-13-12-14(2)22-17(21-13)23-10-5-15(6-11-23)18-7-3-4-16-19-8-9-20-16/h8-9,12,15,18H,3-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: WKQCLSMKQRCYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]piperidin-4-amine
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]piperidin-4-amine
• Synonyms: 1-(4,6-dimethylpyrimidin-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3715365
• LogD (pH = 7.4): -1.9340266
• Log P: 0.9479073
• Molar Refractivity: 92.7851 cm^3
• Polarizability: 35.066074 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -2.0
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6