5-chloro-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyridin-2-amine

• ChemBase ID: 354417
• Molecular Formular: C20H19ClN4
• Molecular Mass: 350.84466
• Monoisotopic Mass: 350.12982431
• SMILES: N1(c2c(CNc3ncc(Cl)cc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc(nc1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19ClN4/c21-18-7-8-19(24-13-18)23-12-16-6-3-10-22-20(16)25-11-9-15-4-1-2-5-17(15)14-25/h1-8,10,13H,9,11-12,14H2,(H,23,24)
• InChIKey: VXLKPKMZJQTWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 5-chloro-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}pyridin-2-amine
• Synonyms: 5-chloro-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.870968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.69161
• LogD (pH = 7.4): 4.3781424
• Log P: 4.4005175
• Molar Refractivity: 104.3332 cm^3
• Polarizability: 38.41806 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.23
• LOG S: -5.37
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4