1-{[1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 693927
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(nc(c1CC)C)N)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC(C1)CN1CCCC1=O)N
• InChI: InChI=1S/C17H27N5O/c1-3-14-12(2)19-17(18)20-16(14)22-9-4-6-13(11-22)10-21-8-5-7-15(21)23/h13H,3-11H2,1-2H3,(H2,18,19,20)
• InChIKey: WBGZIDZICVWBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.743082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.093874924
• LogD (pH = 7.4): 1.1751835
• Log P: 1.6743181
• 摩尔折射率: 93.6813 cm^3
• 极化性: 34.358105 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.63
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4