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

• ChemBase ID: 510332
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(c2n(CC3N(Cc4c(C3)cccc4)C)ccn2)c(nc[nH]1)C
• Canonical SMILES: CN1Cc2ccccc2CC1Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C18H21N5/c1-13-17(21-12-20-13)18-19-7-8-23(18)11-16-9-14-5-3-4-6-15(14)10-22(16)2/h3-8,12,16H,9-11H2,1-2H3,(H,20,21)
• InChIKey: FFJMVTLRISBASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1899395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2627529
• LogD (pH = 7.4): 1.0377543
• Log P: 1.8788966
• Molar Refractivity: 102.0464 cm^3
• Polarizability: 35.438255 Å^3
• Polar Surface Area: 49.74 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: 2.42
• LOG S: -2.5
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3