[2-(1H-imidazol-1-yl)ethyl](methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase ID: 446080
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(ncc(cn1)CN(CCn1cncc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1cccc(c1)C)CCn1cncc1
• InChI: InChI=1S/C18H21N5/c1-15-4-3-5-17(10-15)18-20-11-16(12-21-18)13-22(2)8-9-23-7-6-19-14-23/h3-7,10-12,14H,8-9,13H2,1-2H3
• InChIKey: CYAKXYSBGZYSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-yl)ethyl](methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC Traditional name: [2-(imidazol-1-yl)ethyl](methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• Synonyms: 2-(1H-imidazol-1-yl)-N-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23253193
• LogD (pH = 7.4): 2.1737688
• Log P: 2.674375
• Molar Refractivity: 103.6578 cm^3
• Polarizability: 35.82015 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -2.58
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6