5-(2-methyl-1H-imidazol-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 726869
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: c1(nc([nH]c1)C)c1c2c(CNCC2)ccc1
• Canonical SMILES: Cc1[nH]cc(n1)c1cccc2c1CCNC2
• InChI: InChI=1S/C13H15N3/c1-9-15-8-13(16-9)12-4-2-3-10-7-14-6-5-11(10)12/h2-4,8,14H,5-7H2,1H3,(H,15,16)
• InChIKey: IQGJWEWEQXBWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-1H-imidazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(2-methyl-1H-imidazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(2-methyl-1H-imidazol-4-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4097989
• LogD (pH = 7.4): -0.38582748
• Log P: 1.6091535
• Molar Refractivity: 64.7753 cm^3
• Polarizability: 26.158556 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.51
• LOG S: -1.04
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1