4-methyl-2-(pyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidine hydrochloride

• ChemBase编号: 62310
• 分子式: C10H13ClF3N3
• 平均质量: 267.6785296
• 单一同位素质量: 267.07500977
• SMILES: n1c(nc(cc1C(F)(F)F)C)C1NCCC1.Cl
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)C1CCCN1.Cl
• InChI: InChI=1S/C10H12F3N3.ClH/c1-6-5-8(10(11,12)13)16-9(15-6)7-3-2-4-14-7;/h5,7,14H,2-4H2,1H3;1H
• InChIKey: POBDSXZCNOTEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidine hydrochloride
• IUPAC传统名: 4-methyl-2-(pyrrolidin-2-yl)-6-(trifluoromethyl)pyrimidine hydrochloride
• 别名: 4-Methyl-2-pyrrolidin-2-yl-6-trifluoromethyl-pyrimidine hydrochloride

登记号

• MDL号: MFCD21605902
• PubChem SID: 162028049
• PubChem CID: 71298651

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.588244
• LogD (pH = 7.4): 1.1641399
• Log P: 2.0530806
• 摩尔折射率: 52.9605 cm^3
• 极化性: 19.648058 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 2
• 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