2-methyl-4-(3-methylpiperidin-3-yl)pyrimidine dihydrochloride

• ChemBase编号: 62313
• 分子式: C11H19Cl2N3
• 平均质量: 264.19466
• 单一同位素质量: 263.09560298
• SMILES: n1c(C2(CNCCC2)C)ccnc1C.Cl.Cl
• Canonical SMILES: Cc1nccc(n1)C1(C)CCCNC1.Cl.Cl
• InChI: InChI=1S/C11H17N3.2ClH/c1-9-13-7-4-10(14-9)11(2)5-3-6-12-8-11;;/h4,7,12H,3,5-6,8H2,1-2H3;2*1H
• InChIKey: ITVYYNTVCJSLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-methylpiperidin-3-yl)pyrimidine dihydrochloride
• IUPAC传统名: 2-methyl-4-(3-methylpiperidin-3-yl)pyrimidine dihydrochloride
• 别名: 2-Methyl-4-(3-methyl-piperidin-3-yl)-pyrimidine dihydrochloride

登记号

• MDL号: MFCD21605905
• PubChem SID: 162028052
• PubChem CID: 71298654

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7851874
• LogD (pH = 7.4): -0.64817667
• Log P: 1.507534
• 摩尔折射率: 56.7168 cm^3
• 极化性: 22.07267 Å^3
• 极化表面积: 37.81 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