2-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 654103
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H18N4O2/c25-20(26)18-9-15-5-1-2-6-16(15)13-24(18)12-14-10-22-19(23-11-14)17-7-3-4-8-21-17/h1-8,10-11,18H,9,12-13H2,(H,25,26)
• InChIKey: VNKGXTVRUGKWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.93887895
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.021378923
• LogD (pH = 7.4): -0.021254612
• Log P: 0.021639632
• Molar Refractivity: 107.8993 cm^3
• Polarizability: 38.028393 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.06
• LOG S: -5.55
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4