1-ethyl-4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 757456
• 分子式: C14H20FN5O
• 平均质量: 293.3399032
• 单一同位素质量: 293.16518851
• SMILES: n1c(N2CC(=O)N(CC2)CC)ncc(c1N1CCCC1)F
• Canonical SMILES: CCN1CCN(CC1=O)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C14H20FN5O/c1-2-18-7-8-20(10-12(18)21)14-16-9-11(15)13(17-14)19-5-3-4-6-19/h9H,2-8,10H2,1H3
• InChIKey: DXPCFHWEZNCIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperazin-2-one
• IUPAC传统名: 1-ethyl-4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperazin-2-one
• 别名: 1-ethyl-4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.458797
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2905356
• LogD (pH = 7.4): 1.3898046
• Log P: 1.3912419
• 摩尔折射率: 80.0762 cm^3
• 极化性: 28.732424 Å^3
• 极化表面积: 52.57 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: 2.11
• LOG S: -3.14
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3