4-chloro-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 307458
• 分子式: C10H14ClN3
• 平均质量: 211.69126
• 单一同位素质量: 211.08762514
• SMILES: n1c(nc(c(c1Cl)C)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1C)Cl)N1CCCC1
• InChI: InChI=1S/C10H14ClN3/c1-7-8(2)12-10(13-9(7)11)14-5-3-4-6-14/h3-6H2,1-2H3
• InChIKey: IAQXQKOQYBKGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-chloro-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-chloro-5,6-dimethyl-2-pyrrolidin-1-ylpyrimidine

登记号

• CAS号: 915922-96-2
• MDL号: MFCD08059997

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7066576
• LogD (pH = 7.4): 2.7113166
• Log P: 2.7113762
• 摩尔折射率: 60.1367 cm^3
• 极化性: 21.79362 Å^3
• 极化表面积: 29.02 Å^2