1-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one

• ChemBase编号: 686781
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(ncc(c(n1)CC)C)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C16H24N4O/c1-3-14-12(2)10-17-16(18-14)19-8-4-6-13(11-19)20-9-5-7-15(20)21/h10,13H,3-9,11H2,1-2H3
• InChIKey: BHCKJTACTSPXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one
• IUPAC传统名: 1-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one
• 别名: 1-[1-(4-ethyl-5-methylpyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1114926
• LogD (pH = 7.4): 2.119891
• Log P: 2.1199992
• 摩尔折射率: 83.7533 cm^3
• 极化性: 31.37661 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3