N-{3-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyridin-3-amine

• ChemBase ID: 566421
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: c1(c(ncn1CCCNc1cnccc1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1[nH]ccn1)CCCNc1cccnc1
• InChI: InChI=1S/C20H20N6/c1-2-6-16(7-3-1)18-19(20-23-11-12-24-20)26(15-25-18)13-5-10-22-17-8-4-9-21-14-17/h1-4,6-9,11-12,14-15,22H,5,10,13H2,(H,23,24)
• InChIKey: OXEBNVQJWRXVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyridin-3-amine
• IUPAC Traditional name: N-{3-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]propyl}pyridin-3-amine
• Synonyms: N-[3-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)propyl]pyridin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.026085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.370884
• LogD (pH = 7.4): 2.0402699
• Log P: 2.0546153
• Molar Refractivity: 113.5989 cm^3
• Polarizability: 40.50509 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7