2-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile

• ChemBase ID: 458031
• Molecular Formular: C21H19N5
• Molecular Mass: 341.40906
• Monoisotopic Mass: 341.16404563
• SMILES: N1(c2c(CNc3c(C#N)cccn3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: N#Cc1cccnc1NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H19N5/c22-13-17-7-3-10-23-20(17)25-14-18-8-4-11-24-21(18)26-12-9-16-5-1-2-6-19(16)15-26/h1-8,10-11H,9,12,14-15H2,(H,23,25)
• InChIKey: IYDWOBJGBJYUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-3-carbonitrile
• Synonyms: 2-({[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}amino)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.891615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9888935
• LogD (pH = 7.4): 3.6307988
• Log P: 3.652569
• Molar Refractivity: 105.25 cm^3
• Polarizability: 38.393036 Å^3
• Polar Surface Area: 64.84 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: 3.32
• LOG S: -4.79
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 4