(1H-1,3-benzodiazol-2-ylmethyl)(methyl)(quinolin-5-ylmethyl)amine

• ChemBase ID: 500300
• Molecular Formular: C19H18N4
• Molecular Mass: 302.37302
• Monoisotopic Mass: 302.1531466
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18N4/c1-23(13-19-21-17-8-2-3-9-18(17)22-19)12-14-6-4-10-16-15(14)7-5-11-20-16/h2-11H,12-13H2,1H3,(H,21,22)
• InChIKey: UEIKOQBDUDSZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)(quinolin-5-ylmethyl)amine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)(quinolin-5-ylmethyl)amine
• Synonyms: (1H-benzimidazol-2-ylmethyl)methyl(5-quinolinylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0355712
• LogD (pH = 7.4): 2.7200103
• Log P: 3.156195
• Molar Refractivity: 91.3721 cm^3
• Polarizability: 38.06984 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -4.4
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4