(2,1,3-benzothiadiazol-5-ylmethyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methylamine

• ChemBase ID: 861776
• Molecular Formular: C15H19N5S
• Molecular Mass: 301.40986
• Monoisotopic Mass: 301.13611663
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H19N5S/c1-4-15-16-10(2)14(17-15)9-20(3)8-11-5-6-12-13(7-11)19-21-18-12/h5-7H,4,8-9H2,1-3H3,(H,16,17)
• InChIKey: RURFFNYTALEZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-5-ylmethyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methylamine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-5-ylmethyl)[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]methylamine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl)[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15933676
• LogD (pH = 7.4): 2.0924437
• Log P: 2.5392466
• Molar Refractivity: 86.1871 cm^3
• Polarizability: 33.616074 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -2.85
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5