[1-(3-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)ethyl]dimethylamine

• ChemBase ID: 506119
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: n1(c(ncc1)c1cc(C(N(C)C)C)ccc1)Cc1nc(cc(n1)C)C
• Canonical SMILES: CN(C(c1cccc(c1)c1nccn1Cc1nc(C)cc(n1)C)C)C
• InChI: InChI=1S/C20H25N5/c1-14-11-15(2)23-19(22-14)13-25-10-9-21-20(25)18-8-6-7-17(12-18)16(3)24(4)5/h6-12,16H,13H2,1-5H3
• InChIKey: XXZKCLHPGYXHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)ethyl]dimethylamine
• IUPAC Traditional name: [1-(3-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]imidazol-2-yl}phenyl)ethyl]dimethylamine
• Synonyms: 1-(3-{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.79838836
• LogD (pH = 7.4): 1.2202332
• Log P: 3.1138806
• Molar Refractivity: 111.9432 cm^3
• Polarizability: 39.419487 Å^3
• Polar Surface Area: 46.84 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: 2.4
• LOG S: -2.69
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5