8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 866337
• Molecular Formular: C25H28N8O2
• Molecular Mass: 472.54222
• Monoisotopic Mass: 472.23352218
• SMILES: CC#CCn1c(nc2c1c(=O)n(Cc1nc(C)c3c(n1)cccc3)c(=O)n2C)N1CCC[C@H](C1)N
• Canonical SMILES: CC#CCn1c(nc2c1c(=O)n(Cc1nc(C)c3c(n1)cccc3)c(=O)n2C)N1CCC[C@H](C1)N
• InChI: InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
• InChIKey: LTXREWYXXSTFRX-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: linagliptin
• Synonyms: Linagliptin; 利拉利汀

Database IDs

• CAS Number: 668270-12-0

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.38063696
• LogD (pH = 7.4): 0.40876618
• Log P: 2.8026328
• Molar Refractivity: 133.4324 cm^3
• Polarizability: 50.474125 Å^3
• Polar Surface Area: 113.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true