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

• ChemBase ID: 504192
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1(c2c(CNC(=O)[C@@H](N)CCC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CCC[C@@H](C(=O)NCc1cccnc1N1CCc2c(C1)cccc2)N
• InChI: InChI=1S/C20H26N4O/c1-2-6-18(21)20(25)23-13-16-9-5-11-22-19(16)24-12-10-15-7-3-4-8-17(15)14-24/h3-5,7-9,11,18H,2,6,10,12-14,21H2,1H3,(H,23,25)/t18-/m0/s1
• InChIKey: BPVSOGJBVIXNGZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.336446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56692445
• LogD (pH = 7.4): 1.6835867
• Log P: 2.778777
• Molar Refractivity: 101.4612 cm^3
• Polarizability: 38.664337 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.41
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6