2-[3-(1H-imidazol-1-yl)propyl]-4,6-dimethoxypyrimidine

• ChemBase ID: 557314
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: n1c(nc(cc1OC)OC)CCCn1cncc1
• Canonical SMILES: COc1cc(OC)nc(n1)CCCn1cncc1
• InChI: InChI=1S/C12H16N4O2/c1-17-11-8-12(18-2)15-10(14-11)4-3-6-16-7-5-13-9-16/h5,7-9H,3-4,6H2,1-2H3
• InChIKey: AJAMGEOKWUTQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)propyl]-4,6-dimethoxypyrimidine
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)propyl]-4,6-dimethoxypyrimidine
• Synonyms: 2-[3-(1H-imidazol-1-yl)propyl]-4,6-dimethoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.95987475
• LogD (pH = 7.4): 1.5382626
• Log P: 1.6144056
• Molar Refractivity: 67.7049 cm^3
• Polarizability: 25.387396 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: 1.43
• LOG S: -2.23
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 6