2-{4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 417525
• 分子式: C15H24FN5O
• 平均质量: 309.3823632
• 单一同位素质量: 309.19648863
• SMILES: n1c(N2CC(N(CC2)C)CCO)ncc(c1N1CCCC1)F
• Canonical SMILES: OCCC1CN(CCN1C)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C15H24FN5O/c1-19-7-8-21(11-12(19)4-9-22)15-17-10-13(16)14(18-15)20-5-2-3-6-20/h10,12,22H,2-9,11H2,1H3
• InChIKey: ODHNZCGUGLKSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-[4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-methylpiperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4661278
• LogD (pH = 7.4): 1.0995818
• Log P: 1.3643105
• 摩尔折射率: 86.4744 cm^3
• 极化性: 31.472168 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.44
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4