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

• ChemBase ID: 600827
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(c2c(CNC(=O)[C@H](N)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C([C@H](N)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4O/c1-13(19)18(23)21-11-15-7-4-9-20-17(15)22-10-8-14-5-2-3-6-16(14)12-22/h2-7,9,13H,8,10-12,19H2,1H3,(H,21,23)/t13-/m1/s1
• InChIKey: HQSDADGFVUEOJR-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.250978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5046388
• LogD (pH = 7.4): 0.76324767
• Log P: 1.8116858
• Molar Refractivity: 92.3362 cm^3
• Polarizability: 34.976982 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: 0.98
• LOG S: -2.3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4