基本情報
- CAS
1955514-80-3- 標準SMILES
CC#CCn1c(N2CCCC(NC(N)=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C- InChIKey
QWRPIDPNVOGFFM-UHFFFAOYSA-N- 分子式
- C26H29N9O3
- 平均分子量
- 515.6 g/mol
- 単同位体質量
- 515.23933582
名称と識別子
- 優先名称
- {1-[7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl}urea
- IUPAC
- [1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]urea
- 英語名
- Linagliptin impurity 16
- 分子式
- C26H29N9O3
- 分子量
- 515.57
名称と別名
1955514-80-3{1-[7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl}ureaLinagliptin Impurity 1061-(1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)urea[1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]urea(1-[7-(BUT-2-YN-1-YL)-3-METHYL-1-[(4-METHYLQUINAZOLIN-2-YL)METHYL]-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL]PIPERIDIN-3-YL)UREAC26H29N9O3FDD51480MFCD30181326EN300-304289I82207[1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-purin-8-yl]-3-piperidyl]urea
名称をさらに表示
Linagliptin Imp.CD10925Ligliptin Impurity CD10925Linagliptin N-Aminocarbonyl ImpurityUrea, N-[1-[7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]-8-[(3R)-3-Aminocarbonylamino-1-piperidinyl]-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 143 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 7
- 回転可能結合数
- 5
- 重原子数
- 38
- 形式電荷
- 0
- 複雑度
- 995
物理化学的性質
- 比重(密度)
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- 溶解性
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- 外見
- Solid
- 酸解離定数(Pka)
- 13.47 · 13.47±0.20(Predicted)
- 色
- Pale Yellow to Pale Beige
化学と産業
応用分野
使用N-Carbamoyl Linagliptin is a derivative of Linagliptin (L465900), a novel potent and selective dipeptidyl peptidase-4 (DPP-4) inhibitor with potential use in the treatment of type 2 diabetes.
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