N-benzyl-5-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)pyrimidin-2-amine

• ChemBase ID: 486193
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(ncc(cn1)CN(CCn1cncc1)C)NCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(nc1)NCc1ccccc1)CCn1cncc1
• InChI: InChI=1S/C18H22N6/c1-23(9-10-24-8-7-19-15-24)14-17-12-21-18(22-13-17)20-11-16-5-3-2-4-6-16/h2-8,12-13,15H,9-11,14H2,1H3,(H,20,21,22)
• InChIKey: KQKMETOFTUOXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6613865
• LogD (pH = 7.4): 1.2014664
• Log P: 1.7740964
• Molar Refractivity: 97.9579 cm^3
• Polarizability: 36.332306 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.02
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 8