6-{2-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol

• ChemBase ID: 338739
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: c1(c2ncc[nH]2)n(ccn1)CCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCn2ccnc2c2ncc[nH]2)nc(n1)C
• InChI: InChI=1S/C13H14N6O/c1-9-17-10(8-11(20)18-9)2-6-19-7-5-16-13(19)12-14-3-4-15-12/h3-5,7-8H,2,6H2,1H3,(H,14,15)(H,17,18,20)
• InChIKey: XCSYZYIRFKQPLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{2-[2-(1H-imidazol-2-yl)imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol
• Synonyms: 6-[2-(1H,1'H-2,2'-biimidazol-1-yl)ethyl]-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.225195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1954025
• LogD (pH = 7.4): 1.3444543
• Log P: 1.3468446
• Molar Refractivity: 94.3042 cm^3
• Polarizability: 27.287394 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.23
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4