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

• ChemBase编号: 63044
• 分子式: C10H18Cl2N4
• 平均质量: 265.18272
• 单一同位素质量: 264.09085196
• SMILES: n1c(cc(nc1)CC1CNCC1)NC.Cl.Cl
• Canonical SMILES: CNc1ncnc(c1)CC1CNCC1.Cl.Cl
• InChI: InChI=1S/C10H16N4.2ClH/c1-11-10-5-9(13-7-14-10)4-8-2-3-12-6-8;;/h5,7-8,12H,2-4,6H2,1H3,(H,11,13,14);2*1H
• InChIKey: JUMRUZLIVNIQHH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21606267
• PubChem SID: 162028783
• PubChem CID: 71298992

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.08777
• LogD (pH = 7.4): -2.9232652
• Log P: 0.17390572
• 摩尔折射率: 58.1498 cm^3
• 极化性: 21.440617 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