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

• ChemBase ID: 620106
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: N1(c2c(CNC(=O)CN)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: NCC(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H20N4O/c18-10-16(22)20-11-14-6-3-8-19-17(14)21-9-7-13-4-1-2-5-15(13)12-21/h1-6,8H,7,9-12,18H2,(H,20,22)
• InChIKey: VWWUCGJQYOFMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9120789
• LogD (pH = 7.4): 0.41159418
• Log P: 1.2429216
• Molar Refractivity: 87.8423 cm^3
• Polarizability: 33.133816 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.63
• LOG S: -1.9
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4