1-{7-bromo-4-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 33034
• 分子式: C13H18BrN3O
• 平均质量: 312.20552
• 单一同位素质量: 311.06332421
• SMILES: c1(cnc2c(c1)N(CCN2C)C(=O)C(C)(C)C)Br
• Canonical SMILES: Brc1cnc2c(c1)N(CCN2C)C(=O)C(C)(C)C
• InChI: InChI=1S/C13H18BrN3O/c1-13(2,3)12(18)17-6-5-16(4)11-10(17)7-9(14)8-15-11/h7-8H,5-6H2,1-4H3
• InChIKey: BBQDRJOVGXTXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-bromo-4-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{7-bromo-4-methyl-2H,3H-pyrido[2,3-b]pyrazin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 1-(7-bromo-4-methyl-3,4-dihydropyrido[2,3-b]pyrazin-1(2H)-yl)-2,2-dimethylpropan-1-one; 1-(7-Bromo-4-methyl-3,4-dihydropyrido[2,3-b]-pyrazin-1(2H)-yl)-2,2-dimethylpropan-1-one; 1-(7-bromo-4-methyl-3,4-dihydropyrido[2,3-b]pyrazin-1(2H)-yl)-2,2-dimethylpropan-1-one

登记号

• CAS号: 1142192-65-1
• MDL号: MFCD11857751
• PubChem SID: 160996341
• PubChem CID: 46736894

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.945269
• LogD (pH = 7.4): 2.9564705
• Log P: 2.9566152
• 摩尔折射率: 75.9783 cm^3
• 极化性: 28.581635 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C13H18BrN3O

详细说明

Sigma Aldrich - ADE001245

Other Notes
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