4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}benzonitrile

• ChemBase ID: 461261
• Molecular Formular: C19H17N3
• Molecular Mass: 287.35838
• Monoisotopic Mass: 287.14224756
• SMILES: N#Cc1ccc(CN(Cc2c3c(cncc3)ccc2)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H17N3/c1-22(13-16-7-5-15(11-20)6-8-16)14-18-4-2-3-17-12-21-10-9-19(17)18/h2-10,12H,13-14H2,1H3
• InChIKey: VYRSFKNGJDASSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}benzonitrile
• IUPAC Traditional name: 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}benzonitrile
• Synonyms: 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10193309
• LogD (pH = 7.4): 1.8505216
• Log P: 3.2670162
• Molar Refractivity: 89.2282 cm^3
• Polarizability: 35.528313 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -2.99
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 4