2-{[5-fluoro-2-(4-methoxy-2,6-dimethylphenyl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 647337
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: c1(nc(c(cn1)F)NCCO)c1c(cc(cc1C)OC)C
• Canonical SMILES: OCCNc1nc(ncc1F)c1c(C)cc(cc1C)OC
• InChI: InChI=1S/C15H18FN3O2/c1-9-6-11(21-3)7-10(2)13(9)15-18-8-12(16)14(19-15)17-4-5-20/h6-8,20H,4-5H2,1-3H3,(H,17,18,19)
• InChIKey: GKSQJLAKZAQXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-fluoro-2-(4-methoxy-2,6-dimethylphenyl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[5-fluoro-2-(4-methoxy-2,6-dimethylphenyl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[5-fluoro-2-(4-methoxy-2,6-dimethylphenyl)-4-pyrimidinyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.196807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8352888
• LogD (pH = 7.4): 2.8395507
• Log P: 2.8396056
• 摩尔折射率: 91.695 cm^3
• 极化性: 29.972979 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: 2.47
• LOG S: -3.43
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5