6-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol

• ChemBase ID: 459369
• Molecular Formular: C17H15ClN4O3
• Molecular Mass: 358.779
• Monoisotopic Mass: 358.08326804
• SMILES: c1(c2n(ccn2)CCc2nc(nc(c2)O)C)c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Oc1cc(CCn2ccnc2c2cc3OCOc3cc2Cl)nc(n1)C
• InChI: InChI=1S/C17H15ClN4O3/c1-10-20-11(6-16(23)21-10)2-4-22-5-3-19-17(22)12-7-14-15(8-13(12)18)25-9-24-14/h3,5-8H,2,4,9H2,1H3,(H,20,21,23)
• InChIKey: NTSQETVEKRYXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{2-[2-(6-chloro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693763
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8699536
• LogD (pH = 7.4): 3.3464987
• Log P: 3.3596692
• Molar Refractivity: 101.9557 cm^3
• Polarizability: 35.505264 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -3.42
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 4