[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl][(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine

• ChemBase ID: 545362
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNCc1nc2c(n1C)cccc2)C
• Canonical SMILES: Cc1cc(CNCc2nc3c(n2C)cccc3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H24N4/c1-13-9-16(21-17(10-13)14(2)15(3)23-21)11-22-12-20-24-18-7-5-6-8-19(18)25(20)4/h5-10,22-23H,11-12H2,1-4H3
• InChIKey: CJJYZRHIMKYLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-1,3-benzodiazol-2-yl)methyl][(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine
• IUPAC Traditional name: [(1-methyl-1,3-benzodiazol-2-yl)methyl][(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine
• Synonyms: 1-(1-methyl-1H-benzimidazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.50333
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8907467
• LogD (pH = 7.4): 3.6032515
• Log P: 4.164335
• Molar Refractivity: 103.3714 cm^3
• Polarizability: 41.85373 Å^3
• Polar Surface Area: 45.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -5.41
• Polar Surface Area: 45.64 Å^2
• Rotatable Bonds: 4