2-(pyridin-3-yloxy)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 346200
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: N1(c2c(CNC(=O)COc3cnccc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1N1CCc2c(C1)cccc2)COc1cccnc1
• InChI: InChI=1S/C22H22N4O2/c27-21(16-28-20-8-4-10-23-14-20)25-13-18-7-3-11-24-22(18)26-12-9-17-5-1-2-6-19(17)15-26/h1-8,10-11,14H,9,12-13,15-16H2,(H,25,27)
• InChIKey: UYPXUFIRYDELRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yloxy)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yloxy)acetamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yloxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.734144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7384146
• LogD (pH = 7.4): 2.4436338
• Log P: 2.4662826
• Molar Refractivity: 108.2878 cm^3
• Polarizability: 40.979465 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.99
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6