4-methyl-6-[1-(2H3)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazole

• ChemBase ID: 177056
• Molecular Formular: C19H20N4
• Molecular Mass: 304.3889
• Monoisotopic Mass: 304.16879666
• SMILES: c1ccc2c(c1)nc(n2C)c1cc(c2c(c1)[nH]c(n2)CCC)C
• Canonical SMILES: CCCc1nc2c([nH]1)cc(cc2C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H20N4/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3/h5-6,8-11H,4,7H2,1-3H3,(H,20,22)
• InChIKey: ILXRSCZVHSZGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-[1-(^2H₃)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-6-[1-(^2H₃)methyl-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazole
• Synonyms: 2-n-Propyl-4-methyl-6-(1-methyl-d3-benzimidazol-2-yl)-benzimidazole; 4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazole-d3; 2-n-Propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)-benzimidazole-d3

Database IDs

• PubChem SID: 164232966
• PubChem CID: 45040294

CALCULATED PROPERTIES

• Acid pKa: 12.6959305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7348442
• LogD (pH = 7.4): 4.5431204
• Log P: 4.575799
• Molar Refractivity: 102.5871 cm^3
• Polarizability: 38.44301 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Grey Powder