N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 545647
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20N4O/c1-20-10-13-5-3-2-4-12(13)8-15(20)16(21)18-7-6-14-9-17-11-19-14/h2-5,9,11,15H,6-8,10H2,1H3,(H,17,19)(H,18,21)
• InChIKey: MAULNXPKWLLDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.099736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2136848
• LogD (pH = 7.4): 0.78387606
• Log P: 0.98569185
• Molar Refractivity: 82.2037 cm^3
• Polarizability: 31.626348 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.41
• LOG S: -1.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4