2-{[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 507879
• 分子式: C13H14FN3O
• 平均质量: 247.2681632
• 单一同位素质量: 247.1120903
• SMILES: c1c(c2cc(c(cc2)C)F)ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc(c1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C13H14FN3O/c1-9-2-3-10(6-11(9)14)12-7-13(15-4-5-18)17-8-16-12/h2-3,6-8,18H,4-5H2,1H3,(H,15,16,17)
• InChIKey: BGYZPXFAOALBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0354247
• LogD (pH = 7.4): 2.1149514
• Log P: 2.1160681
• 摩尔折射率: 69.5437 cm^3
• 极化性: 26.3398 Å^3
• 极化表面积: 58.04 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: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.13
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4