2-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}benzonitrile

• ChemBase ID: 574249
• Molecular Formular: C18H21N3
• Molecular Mass: 279.37944
• Monoisotopic Mass: 279.17354769
• SMILES: N(Cc1c(C#N)cccc1)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccccc1C#N)Cc1ccncc1)C
• InChI: InChI=1S/C18H21N3/c1-3-15(2)21(13-16-8-10-20-11-9-16)14-18-7-5-4-6-17(18)12-19/h4-11,15H,3,13-14H2,1-2H3
• InChIKey: QOFJYDKGHHZFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(pyridin-4-ylmethyl)(sec-butyl)amino]methyl}benzonitrile
• Synonyms: 2-{[sec-butyl(pyridin-4-ylmethyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4311599
• LogD (pH = 7.4): 3.1249266
• Log P: 3.5734448
• Molar Refractivity: 86.4694 cm^3
• Polarizability: 33.468338 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -1.92
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 6