2-[(2-aminopyridin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 421473
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1c(nccc1)N
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1cccnc1N
• InChI: InChI=1S/C16H17N3O2/c17-15-13(6-3-7-18-15)10-19-9-12-5-2-1-4-11(12)8-14(19)16(20)21/h1-7,14H,8-10H2,(H2,17,18)(H,20,21)
• InChIKey: FHMLWBRVWIAZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminopyridin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-[(2-aminopyridin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-[(2-aminopyridin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3761588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.97256637
• LogD (pH = 7.4): -0.8385625
• Log P: -0.81993514
• Molar Refractivity: 81.2098 cm^3
• Polarizability: 30.670584 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -4.58
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3