N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 478798
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: c1(c(nc[nH]1)C)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H21N3/c1-12-15(18-11-17-12)10-19(2)16-9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,11,16H,5,7,9-10H2,1-2H3,(H,17,18)
• InChIKey: GYPMIWKMSKYVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-methyl-N-[(5-methyl-3H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24422957
• LogD (pH = 7.4): 1.5702057
• Log P: 2.5608099
• Molar Refractivity: 78.8189 cm^3
• Polarizability: 30.290482 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -2.42
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3