2-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-imidazole

• ChemBase ID: 540670
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: N1(C(c2n(ccc2)CC1)CC)Cc1ncc[nH]1
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C13H18N4/c1-2-11-12-4-3-7-16(12)8-9-17(11)10-13-14-5-6-15-13/h3-7,11H,2,8-10H2,1H3,(H,14,15)
• InChIKey: HJSDORWIRXVNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-imidazole
• IUPAC Traditional name: 2-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-imidazole
• Synonyms: 1-ethyl-2-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4902262
• LogD (pH = 7.4): 1.5210351
• Log P: 1.5849459
• Molar Refractivity: 68.0019 cm^3
• Polarizability: 26.206697 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.76
• LOG S: -1.38
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3