2-methyl-6-(4-methylpiperidin-4-yl)pyrimidin-4-ol dihydrochloride

• ChemBase编号: 62311
• 分子式: C11H19Cl2N3O
• 平均质量: 280.19406
• 单一同位素质量: 279.0905176
• SMILES: n1c(cc(nc1C)C1(CCNCC1)C)O.Cl.Cl
• Canonical SMILES: Oc1nc(C)nc(c1)C1(C)CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H17N3O.2ClH/c1-8-13-9(7-10(15)14-8)11(2)3-5-12-6-4-11;;/h7,12H,3-6H2,1-2H3,(H,13,14,15);2*1H
• InChIKey: VXYUORCBUNUVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(4-methylpiperidin-4-yl)pyrimidin-4-ol dihydrochloride
• IUPAC传统名: 2-methyl-6-(4-methylpiperidin-4-yl)pyrimidin-4-ol dihydrochloride
• 别名: 2-Methyl-6-(4-methyl-piperidin-4-yl)-pyrimidin-4-ol dihydrochloride

登记号

• MDL号: MFCD21605903
• PubChem SID: 162028050
• PubChem CID: 71298652

理论计算性质

• Acid pKa: 13.424647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6221145
• LogD (pH = 7.4): -0.73982805
• Log P: 1.7085189
• 摩尔折射率: 59.1652 cm^3
• 极化性: 22.678051 Å^3
• 极化表面积: 58.04 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