5-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-propylpyrimidine

• ChemBase ID: 714419
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)CCC)CC1OCCOC1
• Canonical SMILES: CCCc1ncc(cn1)c1n(cnc1c1ccccc1)CC1COCCO1
• InChI: InChI=1S/C21H24N4O2/c1-2-6-19-22-11-17(12-23-19)21-20(16-7-4-3-5-8-16)24-15-25(21)13-18-14-26-9-10-27-18/h3-5,7-8,11-12,15,18H,2,6,9-10,13-14H2,1H3
• InChIKey: KICLVIPFSDJJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-propylpyrimidine
• IUPAC Traditional name: 5-[3-(1,4-dioxan-2-ylmethyl)-5-phenylimidazol-4-yl]-2-propylpyrimidine
• Synonyms: 5-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-propylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7557719
• LogD (pH = 7.4): 2.8972428
• Log P: 2.8994317
• Molar Refractivity: 103.9922 cm^3
• Polarizability: 42.513084 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -3.65
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 6