1-{[1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 338347
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(N2CCC(CN3C(=O)CCC3)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)CN1CCCC1=O)N
• InChI: InChI=1S/C16H25N5O/c1-2-13-10-18-16(17)19-15(13)20-8-5-12(6-9-20)11-21-7-3-4-14(21)22/h10,12H,2-9,11H2,1H3,(H2,17,18,19)
• InChIKey: PUWBMQXIRKQSJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.562777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2803725
• LogD (pH = 7.4): 1.3474431
• Log P: 1.5013912
• 摩尔折射率: 89.1886 cm^3
• 极化性: 32.597137 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: 1.36
• LOG S: -3.07
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4