2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)benzonitrile

• ChemBase编号: 159714
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1c(=O)n(c(=O)n(c1N1C[C@@H](CCC1)N)Cc1ccccc1C#N)C
• Canonical SMILES: N#Cc1ccccc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)N
• InChI: InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
• InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)benzonitrile
• IUPAC传统名: alogliptin
• 别名: 2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile; Alogliptin; Alogliptin（SYR-322）

登记号

• CAS号: 850649-61-5
• PubChem SID: 162253849
• PubChem CID: 11450633

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8295344
• LogD (pH = 7.4): -0.86917424
• Log P: 1.1556401
• 摩尔折射率: 104.2632 cm^3
• 极化性: 35.805405 Å^3
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 127-129°C

安全信息

• 保存条件: Refrigerator

药理学性质

• 作用靶点: DPP-4

产品相关信息

• 成盐信息: Free Base

详细说明

Toronto Research Chemicals - A575425

Alogliptin is an oral antihyperglycemic agent that is a selective inhibitor of the enzyme dipeptidyl peptidase-4 (DPP-4).Antidiabetic agent.

参考文献

• Lynn, F., et al.: Diabetes, 50, 1004 (2001)
• Trumper, A., et al.: J. Endocrinol., 174, 233 (2001)
• Vollmer, K., et al.: J. Clin. Endocrinol. Metab., 94, 1379 (2001)