8-bromo-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: 797504
• 分子式: C20H17BrN6O2
• 平均质量: 453.29198
• 单一同位素质量: 452.05963581
• SMILES: c1(n(c2c(=O)n(c(=O)n(c2n1)C)Cc1nc2ccccc2c(n1)C)CC#CC)Br
• Canonical SMILES: CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3c(n1)cccc3)c(=O)n2C
• InChI: InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3
• InChIKey: RCZJXCXNYGHNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-bromo-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: 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• 别名: 8-溴-7-(2-丁炔-1-基)-3,7-二氢-3-甲基-1-[(4-甲基-2-喹唑啉基)甲基]-1H-嘌呤-2,6-二酮; 8-Bromo-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione; 8-BroMo-7-but-2-ynyl-3-Methyl-1-(4-Methyl-quinazolin-2-ylMethyl)-3,7-dihydro-purine-2,6-dione

登记号

• CAS号: 853029-57-9

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4281206
• LogD (pH = 7.4): 3.4282389
• Log P: 3.4282403
• 摩尔折射率: 111.9943 cm^3
• 极化性: 42.23311 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%; 98%