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基本情報
- CAS
1573118-33-8- 標準SMILES
CC#CCn1c(N2CCC[C@@H](N3C(=O)c4ccc(C)cc4C3=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C- InChIKey
AGWYFWXRPWKTBR-JOCHJYFZSA-N- 分子式
- C34H32N8O4
- 平均分子量
- 616.7 g/mol
- 単同位体質量
- 616.25465153
名称と識別子
- 優先名称
- 1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butin-1-yl)-8-(3(R)-4-methylphthalimidopiperidine-yl)-xanthine
- IUPAC
- 7-but-2-ynyl-3-methyl-8-[(3R)-3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
- 英語名
- 1573118-33-8
- 分子式
- C34H32N8O4
- 分子量
- 616.67
名称と別名
1573118-33-81-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butin-1-yl)-8-(3(R)-4-methylphthalimidopiperidine-yl)-xanthine5X77FB3MA5AGWYFWXRPWKTBR-JOCHJYFZSA-N(R)-7-(but-2-yn-1-yl)-3-methyl-8-(3-(5-methyl-1,3-dioxoisoindolin-2-yl)piperidin-1-yl)-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butin-1-yl)-8-(3-(R)-4-methylphthalimidopiperidin-1-yl)-xanthine1-[(4-Methylquinazolin-2yl) methyl]-3-methyl-7-(2-butin-1yl)-8-(3(R)-4-methyl phthalimidopiperidine-yl)-xanthine1-[(4-Methylquinazolin-2yl)methyl]-3-methyl-7-(2-butin-1-yl)-8-(3(R)-4-methyl phthalimidopiperidine-yl)-xanthine1-[(4-Methylquinazolin-2yl)methyl]-3-methyl-7-(2-butin-1yl)-8-(3(R)-4-methyl phthalimidopiperidine-yl)-xanthine1-[(4-Methylquinazolin-2yl)methyl]-3-methyl-7-(2-butin-1yl)-8-(3(R)-4-methylphthalimidopiperidine-yl) xanthine1[(4-Methylquinazolin-2yl) methyl]-3-methyl-7-(2-butin-1yl)-8-(3(R)-4-methyl phthalimidopiperidine-yl)-xanthine1H-Purine-2,6-dione, 7-(2-butyn-1-yl)-8-[(3R)-3-(1,3-dihydro-5-methyl-1,3-dioxo-2H-isoindol-2-yl)-1-piperidinyl]-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-
物性
構造計算による物性補完中
- XLogP
- 3.9
- 極性表面積
- 125 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 8
- 回転可能結合数
- 5
- 重原子数
- 46
- 形式電荷
- 0
- 複雑度
- 1,310
物理化学的性質
- 沸点
- 793.3 · 793.3±70.0 °C(Predicted)
- 比重(密度)
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 2.49 · 2.49±0.50(Predicted)
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