2-methyl-6-(3-methylpiperidin-3-yl)pyrimidin-4-ol dihydrochloride

• ChemBase编号: 62312
• 分子式: C11H19Cl2N3O
• 平均质量: 280.19406
• 单一同位素质量: 279.0905176
• SMILES: c1(nc(nc(c1)O)C)C1(CNCCC1)C.Cl.Cl
• Canonical SMILES: Oc1nc(C)nc(c1)C1(C)CCCNC1.Cl.Cl
• InChI: InChI=1S/C11H17N3O.2ClH/c1-8-13-9(6-10(15)14-8)11(2)4-3-5-12-7-11;;/h6,12H,3-5,7H2,1-2H3,(H,13,14,15);2*1H
• InChIKey: PSXPFKBXQJCTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(3-methylpiperidin-3-yl)pyrimidin-4-ol dihydrochloride
• IUPAC传统名: 2-methyl-6-(3-methylpiperidin-3-yl)pyrimidin-4-ol dihydrochloride
• 别名: 2-Methyl-6-(3-methyl-piperidin-3-yl)-pyrimidin-4-ol dihydrochloride

登记号

• MDL号: MFCD21605904
• PubChem SID: 162028051
• PubChem CID: 71298653

理论计算性质

• Acid pKa: 13.373706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4274944
• LogD (pH = 7.4): -0.24711329
• Log P: 1.8544586
• 摩尔折射率: 59.0112 cm^3
• 极化性: 22.677677 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