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

• ChemBase ID: 561428
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1n(cnc1)C
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1cncn1C
• InChI: InChI=1S/C15H18N4O/c1-18-10-17-7-13(18)9-19-8-12-5-3-2-4-11(12)6-14(19)15(16)20/h2-5,7,10,14H,6,8-9H2,1H3,(H2,16,20)
• InChIKey: VGOMWGHAKQUEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.896996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27957982
• LogD (pH = 7.4): 0.5350424
• Log P: 0.58720833
• Molar Refractivity: 77.904 cm^3
• Polarizability: 29.701733 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.47
• LOG S: -2.08
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3