7-bromopyrido[3,2-d]pyrimidin-4-amine

• ChemBase编号: 54576
• 分子式: C7H5BrN4
• 平均质量: 225.0454
• 单一同位素质量: 223.96975818
• SMILES: c1(cnc2c(c1)ncnc2N)Br
• Canonical SMILES: Brc1cnc2c(c1)ncnc2N
• InChI: InChI=1S/C7H5BrN4/c8-4-1-5-6(10-2-4)7(9)12-3-11-5/h1-3H,(H2,9,11,12)
• InChIKey: DHGMEPSZSWBNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-bromopyrido[3,2-d]pyrimidin-4-amine
• IUPAC传统名: 7-bromopyrido[3,2-d]pyrimidin-4-amine
• 别名: 7-Bromopyrido[3,2-d]pyrimidin-4-amine; 7-Bromopyrido[3,2-d]pyrimidin-4-amine

登记号

• MDL号: MFCD18803490
• PubChem SID: 162059339
• PubChem CID: 50989702

理论计算性质

• Acid pKa: 17.9692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0623899
• LogD (pH = 7.4): 1.1266388
• Log P: 1.1275246
• 摩尔折射率: 48.9083 cm^3
• 极化性: 19.103046 Å^3
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 0
• 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): C7H5BrN4

详细说明

Sigma Aldrich - ADE000063

Other Notes
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