4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid

• ChemBase编号: 630500
• 分子式: C13H18FN5O2
• 平均质量: 295.3127232
• 单一同位素质量: 295.14445306
• SMILES: n1c(N2CC(C(=O)O)NCC2)ncc(c1N1CCCC1)F
• Canonical SMILES: OC(=O)C1NCCN(C1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C13H18FN5O2/c14-9-7-16-13(17-11(9)18-4-1-2-5-18)19-6-3-15-10(8-19)12(20)21/h7,10,15H,1-6,8H2,(H,20,21)
• InChIKey: RUQWDIOZRSZPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
• 别名: 4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0715636
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2321304
• LogD (pH = 7.4): -1.2384017
• Log P: -1.2306949
• 摩尔折射率: 76.1817 cm^3
• 极化性: 27.78436 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.12
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3