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

• ChemBase ID: 773570
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: c1(c2n(ccn2)CCNc2cnccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nccn1CCNc1cccnc1
• InChI: InChI=1S/C14H16N6/c1-19-8-5-17-13(19)14-18-7-10-20(14)9-6-16-12-3-2-4-15-11-12/h2-5,7-8,10-11,16H,6,9H2,1H3
• InChIKey: TZIJMUDEGUAAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2503386
• LogD (pH = 7.4): 0.6358037
• Log P: 0.6427996
• Molar Refractivity: 98.9539 cm^3
• Polarizability: 28.752447 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.1
• LOG S: -2.55
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5