dimethyl(2-{2-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 562232
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(c2ncccn2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C16H24N6/c1-20(2)12-13-21-11-8-17-15(21)14-4-9-22(10-5-14)16-18-6-3-7-19-16/h3,6-8,11,14H,4-5,9-10,12-13H2,1-2H3
• InChIKey: PAEVQKLTDZJOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(pyrimidin-2-yl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-[2-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-imidazol-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4309173
• LogD (pH = 7.4): -0.25016028
• Log P: 1.3531828
• Molar Refractivity: 89.2044 cm^3
• Polarizability: 33.29874 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -1.55
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5