1-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 682585
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(nc(nc(c1)CCC)C)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C18H28N4O/c1-3-6-16-11-17(20-14(2)19-16)21-9-4-7-15(12-21)13-22-10-5-8-18(22)23/h11,15H,3-10,12-13H2,1-2H3
• InChIKey: PYQBHNXYCPDGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3536533
• LogD (pH = 7.4): 2.5562932
• Log P: 2.6553314
• 摩尔折射率: 93.245 cm^3
• 极化性: 35.05193 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.85
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5