N-{2-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-4-amine

• ChemBase ID: 768422
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: c1(c2ncc[nH]2)n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C14H16N6/c1-11-10-15-3-2-12(11)16-6-8-20-9-7-19-14(20)13-17-4-5-18-13/h2-5,7,9-10H,6,8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: CSHNXYHPBTZXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-4-amine
• IUPAC Traditional name: N-{2-[2-(1H-imidazol-2-yl)imidazol-1-yl]ethyl}-3-methylpyridin-4-amine
• Synonyms: N-[2-(1H,1'H-2,2'-biimidazol-1-yl)ethyl]-3-methylpyridin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2430105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19911125
• LogD (pH = 7.4): -0.0018289483
• Log P: 0.93254495
• Molar Refractivity: 99.0984 cm^3
• Polarizability: 28.752 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -2.78
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5