6-[(dimethylamino)methyl]-N-methyl-2-(piperidin-2-yl)pyrimidin-4-amine trihydrochloride

• ChemBase编号: 62543
• 分子式: C13H26Cl3N5
• 平均质量: 358.73804
• 单一同位素质量: 357.1253789
• SMILES: n1c(nc(cc1NC)CN(C)C)C1NCCCC1.Cl.Cl.Cl
• Canonical SMILES: CNc1cc(CN(C)C)nc(n1)C1CCCCN1.Cl.Cl.Cl
• InChI: InChI=1S/C13H23N5.3ClH/c1-14-12-8-10(9-18(2)3)16-13(17-12)11-6-4-5-7-15-11;;;/h8,11,15H,4-7,9H2,1-3H3,(H,14,16,17);3*1H
• InChIKey: LCRSPOJXANIXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-N-methyl-2-(piperidin-2-yl)pyrimidin-4-amine trihydrochloride
• IUPAC传统名: 6-[(dimethylamino)methyl]-N-methyl-2-(piperidin-2-yl)pyrimidin-4-amine trihydrochloride
• 别名: (6-Dimethylaminomethyl-2-piperidin-2-yl-pyrimidin-4-yl)-methyl-amine trihydrochloride

登记号

• MDL号: MFCD21606008
• PubChem SID: 162028282
• PubChem CID: 71298751

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9958296
• LogD (pH = 7.4): 0.8738929
• Log P: 1.281234
• 摩尔折射率: 75.8961 cm^3
• 极化性: 28.56711 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 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