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编号: 866337
• 分子式: C25H28N8O2
• 平均质量: 472.54222
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: linagliptin
• 别名: 利拉利汀; Linagliptin

登记号

• CAS号: 668270-12-0

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.38063696
• LogD (pH = 7.4): 0.40876618
• Log P: 2.8026328
• 摩尔折射率: 133.4324 cm^3
• 极化性: 50.474125 Å^3
• 极化表面积: 113.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true