2-{[2-(5-chloro-2-methoxyphenyl)-5-fluoropyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 634048
• 分子式: C13H13ClFN3O2
• 平均质量: 297.7126232
• 单一同位素质量: 297.06803257
• SMILES: c1(nc(c(cn1)F)NCCO)c1c(ccc(c1)Cl)OC
• Canonical SMILES: OCCNc1nc(ncc1F)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C13H13ClFN3O2/c1-20-11-3-2-8(14)6-9(11)12-17-7-10(15)13(18-12)16-4-5-19/h2-3,6-7,19H,4-5H2,1H3,(H,16,17,18)
• InChIKey: LNNKNAVBSGKZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(5-chloro-2-methoxyphenyl)-5-fluoropyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-(5-chloro-2-methoxyphenyl)-5-fluoropyrimidin-4-yl]amino}ethanol
• 别名: 2-{[2-(5-chloro-2-methoxyphenyl)-5-fluoro-4-pyrimidinyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.155172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4025621
• LogD (pH = 7.4): 2.4041593
• Log P: 2.4041798
• 摩尔折射率: 86.4174 cm^3
• 极化性: 28.381187 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.32
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5