N,N-dimethyl-6-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine dihydrochloride

• ChemBase编号: 62821
• 分子式: C11H20Cl2N4
• 平均质量: 279.2093
• 单一同位素质量: 278.10650202
• SMILES: c1(cc(ncn1)CC1CNCC1)N(C)C.Cl.Cl
• Canonical SMILES: CN(c1ncnc(c1)CC1CNCC1)C.Cl.Cl
• InChI: InChI=1S/C11H18N4.2ClH/c1-15(2)11-6-10(13-8-14-11)5-9-3-4-12-7-9;;/h6,8-9,12H,3-5,7H2,1-2H3;2*1H
• InChIKey: HVAGRSXHXMNBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine dihydrochloride
• IUPAC传统名: N,N-dimethyl-6-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine dihydrochloride
• 别名: Dimethyl-(6-pyrrolidin-3-ylmethyl-pyrimidin-4-yl)-amine dihydrochloride

登记号

• MDL号: MFCD21606093
• PubChem SID: 162028560
• PubChem CID: 71298827

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.447923
• LogD (pH = 7.4): -2.2877572
• Log P: 0.80917144
• 摩尔折射率: 62.3846 cm^3
• 极化性: 23.282015 Å^3
• 极化表面积: 41.05 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