N-methyl-6-(piperidin-4-ylmethyl)pyrimidin-4-amine dihydrochloride

• ChemBase编号: 62882
• 分子式: C11H20Cl2N4
• 平均质量: 279.2093
• 单一同位素质量: 278.10650202
• SMILES: n1c(cc(nc1)CC1CCNCC1)NC.Cl.Cl
• Canonical SMILES: CNc1ncnc(c1)CC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H18N4.2ClH/c1-12-11-7-10(14-8-15-11)6-9-2-4-13-5-3-9;;/h7-9,13H,2-6H2,1H3,(H,12,14,15);2*1H
• InChIKey: ASGBTPKSMPOZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(piperidin-4-ylmethyl)pyrimidin-4-amine dihydrochloride
• IUPAC传统名: N-methyl-6-(piperidin-4-ylmethyl)pyrimidin-4-amine dihydrochloride
• 别名: Methyl-(6-piperidin-4-ylmethyl-pyrimidin-4-yl)-amine dihydrochloride

登记号

• MDL号: MFCD21606145
• PubChem SID: 162028621
• PubChem CID: 71298878

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1973417
• LogD (pH = 7.4): -2.2462974
• Log P: 0.54052067
• 摩尔折射率: 62.8278 cm^3
• 极化性: 23.282495 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3
• 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