6-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpyrimidin-4-amine

• ChemBase ID: 631402
• Molecular Formular: C11H16N6
• Molecular Mass: 232.28494
• Monoisotopic Mass: 232.14364454
• SMILES: c1(nc(nc(c1)CN)C)N(Cc1ncc[nH]1)C
• Canonical SMILES: NCc1cc(nc(n1)C)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C11H16N6/c1-8-15-9(6-12)5-11(16-8)17(2)7-10-13-3-4-14-10/h3-5H,6-7,12H2,1-2H3,(H,13,14)
• InChIKey: ZHXASGGJAJMKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 6-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpyrimidin-4-amine
• Synonyms: 6-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0254772
• LogD (pH = 7.4): -0.7083789
• Log P: 0.4110372
• Molar Refractivity: 66.9344 cm^3
• Polarizability: 24.897013 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.15
• LOG S: -0.21
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4