1-[2-(4-aminopyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid dihydrochloride

• ChemBase ID: 278119
• Molecular Formular: C17H19Cl2N7O2
• Molecular Mass: 424.28446
• Monoisotopic Mass: 423.09772824
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(c3nc(ccn3)N)CC2)ccc1.Cl.Cl
• Canonical SMILES: Nc1ccnc(n1)N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O.Cl.Cl
• InChI: InChI=1S/C17H17N7O2.2ClH/c1-10-15(16(25)26)21-22-24(10)13-4-2-3-11-9-23(8-6-12(11)13)17-19-7-5-14(18)20-17;;/h2-5,7H,6,8-9H2,1H3,(H,25,26)(H2,18,19,20);2*1H
• InChIKey: MJRGJIYSGTXBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-aminopyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-1,2,3-triazole-4-carboxylic acid dihydrochloride
• Synonyms: 1-[2-(4-aminopyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD19982502
• PubChem SID: 164334029
• PubChem CID: 54594825

CALCULATED PROPERTIES

• Acid pKa: 2.8477163
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.602855
• LogD (pH = 7.4): 0.15295061
• Log P: 0.61140233
• Molar Refractivity: 98.7856 cm^3
• Polarizability: 35.46351 Å^3
• Polar Surface Area: 123.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.804

Product Information

• Purity: 95%