N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 408261
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(n(c(cn1)CNC(=O)C(N1Cc2c(CC1)cccc2)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H24N4OS/c1-13(22-9-8-14-6-4-5-7-15(14)12-22)17(23)19-10-16-11-20-18(24-3)21(16)2/h4-7,11,13H,8-10,12H2,1-3H3,(H,19,23)
• InChIKey: UYVNZXGXUXANCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.863967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7284752
• LogD (pH = 7.4): 2.2692592
• Log P: 2.4801595
• Molar Refractivity: 99.7815 cm^3
• Polarizability: 38.21643 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.7
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5