2-[4-methyl-6-(piperazin-1-yl)pyrimidin-2-yl]phenol hydrochloride

• ChemBase编号: 143826
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCNCC1.Cl
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCNCC1.Cl
• InChI: InChI=1S/C15H18N4O.ClH/c1-11-10-14(19-8-6-16-7-9-19)18-15(17-11)12-4-2-3-5-13(12)20;/h2-5,10,16,20H,6-9H2,1H3;1H
• InChIKey: SLERDMUHEGASCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(piperazin-1-yl)pyrimidin-2-yl]phenol hydrochloride
• IUPAC传统名: 2-[4-methyl-6-(piperazin-1-yl)pyrimidin-2-yl]phenol hydrochloride
• 别名: 2-(4-Methyl-6-piperazin-1-ylpyrimidin-2-yl)phenol hydrochloride

登记号

• MDL号: MFCD18071240
• PubChem SID: 162238043
• PubChem CID: 71311030

理论计算性质

• Acid pKa: 7.3243775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51132226
• LogD (pH = 7.4): 1.1403433
• Log P: 1.2798347
• 摩尔折射率: 90.2033 cm^3
• 极化性: 30.48606 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C15H19ClN4O

详细说明

Sigma Aldrich - CBR00950

Other Notes
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